CGS
  Mrv0541 02241213302D          

 28 29  0  0  0  0            999 V2000
   -0.4403   -0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0278    0.1374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  1  0  0  0
  4 11  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07556

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C(C)C)(N(CC1=CC=CN=C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=BSIZUMJRKYHEBR-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07485334729488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.135841551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]butanamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.4998765726666674

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
393.457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.754762951881336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.709732730609344

> <JCHEM_PKA_STRONGEST_BASIC>
4.8080986786943045

> <JCHEM_POLAR_SURFACE_AREA>
108.83

> <JCHEM_REFRACTIVITY>
100.0891

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE

$$$$