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PUBCHEM-ZINC05930943

 MMsINC code: MMs03449521
Type: Neutral
Formula: C14H12N2S
SMILES:   S(c1cccc(N)c1C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H12N2S/c1-10-5-7-11(8-6-10)17-14-4-2-3-13(16)12(14)9-15/h2-8H,16H2,1H3

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Potential Energy
Epot(MMFF94)=63.2513 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: 0.0726764  Sterimol/B1: 3.56166  Sterimol/B2: 3.70474  Sterimol/B3: 3.74155
  Sterimol/B4: 5.66406  Sterimol/L: 14.3634 
 
 Surface and Volume Properties
  Accessible surface: 462.029  Positive charged surface: 253.537  Negative charged surface: 208.492  Volume: 235.75
  Hydrophobic surface: 318.824  Hydrophilic surface: 143.205
 
 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.