BOS
  Mrv0541 02241213272D          

 20 21  0  0  0  0            999 V2000
   -0.0372    3.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    3.0005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -0.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   -1.5370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  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
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07476

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2S)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)

> <INCHI_KEY>
MRLVIVXGUGNENL-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O3S2

> <MOLECULAR_WEIGHT>
308.376

> <EXACT_MASS>
308.02893364

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9788715202072595

> <JCHEM_AVERAGE_POLARIZABILITY>
29.270170812308244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)-2-sulfanylbenzamide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.7643685709999999

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.267004820446862

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3453518941151374

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115756113132619

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
81.7592

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07476

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE

$$$$