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ASINEX-ZINC00142168

 MMsINC code: MMs00081814
Type: Neutral
Formula: C11H10N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)C=CN=1
InChI:   InChI=1/C11H10N2OS/c14-10-6-7-12-11(13-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=3.76668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -3.48234  SlogP: 2.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792764  Sterimol/B1: 3.40043  Sterimol/B2: 3.61631  Sterimol/B3: 3.62731
  Sterimol/B4: 4.08995  Sterimol/L: 14.3353 
 
 Surface and Volume Properties
  Accessible surface: 429.03  Positive charged surface: 246.963  Negative charged surface: 182.066  Volume: 204.125
  Hydrophobic surface: 302.426  Hydrophilic surface: 126.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.