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CHEMBRIDGE-ZINC00270548

 MMsINC code: MMs00599161
Type: Neutral
Formula: C12H12N2S
SMILES:   S=C(N)\C(=C\c1ccc(cc1C)C)\C#N
InChI:   InChI=1/C12H12N2S/c1-8-3-4-10(9(2)5-8)6-11(7-13)12(14)15/h3-6H,1-2H3,(H2,14,15)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7703 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: 0.0359813  Sterimol/B1: 3.06707  Sterimol/B2: 3.27477  Sterimol/B3: 3.4973
  Sterimol/B4: 5.57346  Sterimol/L: 13.238 
 
 Surface and Volume Properties
  Accessible surface: 433.113  Positive charged surface: 220.928  Negative charged surface: 212.185  Volume: 216
  Hydrophobic surface: 251.775  Hydrophilic surface: 181.338
 
 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.