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CHEMBRIDGE-ZINC04037152

 MMsINC code: MMs00760294
Type: Neutral
Formula: C13H11N3OS
SMILES:   S(CC)C=1NC(=O)C(C#N)=C(N=1)c1ccccc1
InChI:   InChI=1/C13H11N3OS/c1-2-18-13-15-11(9-6-4-3-5-7-9)10(8-14)12(17)16-13/h3-7H,2H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=16.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.317 g/mol  logS: -4.49531  SlogP: 2.16018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617584  Sterimol/B1: 2.69369  Sterimol/B2: 3.05983  Sterimol/B3: 3.28574
  Sterimol/B4: 7.69568  Sterimol/L: 12.5889 
 
 Surface and Volume Properties
  Accessible surface: 472.362  Positive charged surface: 258.857  Negative charged surface: 213.505  Volume: 239.375
  Hydrophobic surface: 265.883  Hydrophilic surface: 206.479
 
 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.