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CHEMBRIDGE-ZINC01865296

 MMsINC code: MMs00699288
Type: Neutral
Formula: C10H8N2O2S
SMILES:   S=C1NC(=O)/C(/N1)=C/c1ccc(O)cc1
InChI:   InChI=1/C10H8N2O2S/c13-7-3-1-6(2-4-7)5-8-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)/b8-5-

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Potential Energy
Epot(MMFF94)=43.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -3.35276  SlogP: 0.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205684  Sterimol/B1: 2.097  Sterimol/B2: 3.48858  Sterimol/B3: 4.48478
  Sterimol/B4: 4.63835  Sterimol/L: 12.3921 
 
 Surface and Volume Properties
  Accessible surface: 405.945  Positive charged surface: 192.505  Negative charged surface: 213.44  Volume: 189.875
  Hydrophobic surface: 177.793  Hydrophilic surface: 228.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.