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IBS-ZINC04158441

 MMsINC code: MMs01881917
Type: Neutral
Formula: C10H8N2O2S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)NC1=N
InChI:   InChI=1/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-2-1-3-7(13)4-6/h1-5,13H,(H2,11,12,14)/b8-5-

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Potential Energy
Epot(MMFF94)=39.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -2.92947  SlogP: 1.53087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157547  Sterimol/B1: 2.2182  Sterimol/B2: 2.79531  Sterimol/B3: 3.40067
  Sterimol/B4: 5.25365  Sterimol/L: 11.9894 
 
 Surface and Volume Properties
  Accessible surface: 400.174  Positive charged surface: 212.433  Negative charged surface: 187.741  Volume: 187.875
  Hydrophobic surface: 173.658  Hydrophilic surface: 226.516
 
 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.