EIN
  Mrv0541 02241213362D          

 27 28  0  0  0  0            999 V2000
    0.0337    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    4.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    4.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.4149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -1.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -1.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -2.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -2.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7482   -3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.2399    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -2.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -1.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -2.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07713

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)(C(C)C)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=BZVYQWLRCHLAGK-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.922968715602806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
399.090544643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22NO6PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S)-1-{[4-(4-methoxyphenyl)benzene]sulfonamido}-2-methylpropyl]phosphonic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.4291565313333328

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
399.398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.011197601306716

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4801571641538018

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8260993101224035

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
98.92279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID

$$$$