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CHEMBRIDGE-ZINC00189586

 MMsINC code: MMs00594241
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S\1C=2N(CCCN=2)C(=O)/C/1=C/c1ccc(O)cc1
InChI:   InChI=1/C13H12N2O2S/c16-10-4-2-9(3-5-10)8-11-12(17)15-7-1-6-14-13(15)18-11/h2-5,8,16H,1,6-7H2/b11-8-

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Potential Energy
Epot(MMFF94)=48.1154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.0681  SlogP: 2.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234724  Sterimol/B1: 2.30103  Sterimol/B2: 3.22648  Sterimol/B3: 3.59082
  Sterimol/B4: 4.92151  Sterimol/L: 14.9279 
 
 Surface and Volume Properties
  Accessible surface: 461.016  Positive charged surface: 282.061  Negative charged surface: 178.956  Volume: 233.875
  Hydrophobic surface: 316.853  Hydrophilic surface: 144.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.