Mrv1909 11111921472D          

 25 27  0  0  0  0            999 V2000
   -1.9794    0.1584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    1.0603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    0.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    0.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    3.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    2.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 20  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08481

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C1=NC(=O)\C(S1)=C\C1=CC=C(C)O1)S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-

> <INCHI_KEY>
MXAPQGDBWFYKKX-ZROIWOOFSA-N

> <FORMULA>
C16H14N2O4S2

> <MOLECULAR_WEIGHT>
362.423

> <EXACT_MASS>
362.039498326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25583012786883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-N-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.7819197413333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977489940591088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7877594734581916

> <JCHEM_POLAR_SURFACE_AREA>
88.74

> <JCHEM_REFRACTIVITY>
93.97579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methyl-N-[5-(5-methyl-furan-2-ylmethylene)-4-oxo-thiazolidin-2-ylidene]-benzenesulfonamide

$$$$