C62
  Mrv0541 02241213292D          

 23 25  0  0  0  0            999 V2000
   -0.4861    3.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    3.1449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    3.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.2913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.9108    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  6  2  0  0  0  0
  5 10  1  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
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07531

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-

> <INCHI_KEY>
JNPRTUHVCHGFHJ-GHXNOFRVSA-N

> <FORMULA>
C14H10N2O5S2

> <MOLECULAR_WEIGHT>
350.37

> <EXACT_MASS>
350.00311282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8657726355953885

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25494656840151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.0834628743333334

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.038223793309442

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.193847046231969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9071995417636183

> <JCHEM_POLAR_SURFACE_AREA>
119.47

> <JCHEM_REFRACTIVITY>
85.78349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07531

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE

$$$$