C96
  Mrv0541 02241213292D          

 24 26  0  0  0  0            999 V2000
   -0.7490    3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    3.0354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    3.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    3.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -1.4009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -2.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -3.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07540

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(C1=CC=C(O1)C1=CC=C(C=C1)S(N)(=O)=O)=C1\SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-

> <INCHI_KEY>
AKFVRSQELXTCFW-JYRVWZFOSA-N

> <FORMULA>
C15H13N3O4S2

> <MOLECULAR_WEIGHT>
363.411

> <EXACT_MASS>
363.034747299

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012089204787939915

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87984155680461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{1-[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.3955189926666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.90292093755946

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.971368138382983

> <JCHEM_PKA_STRONGEST_BASIC>
1.431463011070133

> <JCHEM_POLAR_SURFACE_AREA>
126.25

> <JCHEM_REFRACTIVITY>
102.5375

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE

$$$$