Mrv0541 02231217242D          

 18 19  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04081

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7+/m0/s1

> <INCHI_KEY>
InChIKey=PYXFWOIZPYXNRU-CAHLUQPWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.345164964774444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.011569016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O4S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.5057126112302431

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
310.413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.43066713439456

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.182345911188957

> <JCHEM_PKA_STRONGEST_BASIC>
7.1251282825612

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
67.71249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide

$$$$