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KEYORGANICS-ZINC00167361

 MMsINC code: MMs02092748
Type: Neutral
Formula: C14H12N2S
SMILES:   S(c1ccc(N)cc1C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H12N2S/c1-10-2-5-13(6-3-10)17-14-7-4-12(16)8-11(14)9-15/h2-8H,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.77587  SlogP: 3.6001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077672  Sterimol/B1: 3.41937  Sterimol/B2: 3.5691  Sterimol/B3: 3.72625
  Sterimol/B4: 6.57859  Sterimol/L: 13.8611 
 
 Surface and Volume Properties
  Accessible surface: 464.226  Positive charged surface: 257.658  Negative charged surface: 206.567  Volume: 237.375
  Hydrophobic surface: 306.721  Hydrophilic surface: 157.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.