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CHEMBRIDGE-ZINC01231262

 MMsINC code: MMs00692476
Type: Neutral
Formula: C10H7NO2S2
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)NC1=S
InChI:   InChI=1/C10H7NO2S2/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5-

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Potential Energy
Epot(MMFF94)=46.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.303 g/mol  logS: -3.98199  SlogP: 1.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137401  Sterimol/B1: 2.69057  Sterimol/B2: 2.7035  Sterimol/B3: 3.11405
  Sterimol/B4: 5.90522  Sterimol/L: 12.5837 
 
 Surface and Volume Properties
  Accessible surface: 411.935  Positive charged surface: 177.08  Negative charged surface: 234.855  Volume: 197.75
  Hydrophobic surface: 173.172  Hydrophilic surface: 238.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.