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PUBCHEM-ZINC02843519

 MMsINC code: MMs02935943
Type: Neutral
Formula: C12H12N2S
SMILES:   S=C(N)\C(=C/c1cc(ccc1C)C)\C#N
InChI:   InChI=1/C12H12N2S/c1-8-3-4-9(2)10(5-8)6-11(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15)/b11-6-

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Potential Energy
Epot(MMFF94)=64.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.308 g/mol  logS: -4.53101  SlogP: 2.49652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17872  Sterimol/B1: 2.59749  Sterimol/B2: 3.83839  Sterimol/B3: 4.15168
  Sterimol/B4: 7.05942  Sterimol/L: 11.8898 
 
 Surface and Volume Properties
  Accessible surface: 423.198  Positive charged surface: 218.352  Negative charged surface: 204.846  Volume: 215.5
  Hydrophobic surface: 242.352  Hydrophilic surface: 180.846
 
 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.