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CHEMBRIDGE-ZINC02895008

 MMsINC code: MMs00737554
Type: Neutral
Formula: C12H12N2S2
SMILES:   s1ccc(C)c1\C=N\N=C\c1sccc1C
InChI:   InChI=1/C12H12N2S2/c1-9-3-5-15-11(9)7-13-14-8-12-10(2)4-6-16-12/h3-8H,1-2H3/b13-7+,14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.374 g/mol  logS: -3.42718  SlogP: 3.87944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00657643  Sterimol/B1: 2.51196  Sterimol/B2: 2.51481  Sterimol/B3: 2.58258
  Sterimol/B4: 6.00505  Sterimol/L: 15.449 
 
 Surface and Volume Properties
  Accessible surface: 492.202  Positive charged surface: 240.614  Negative charged surface: 251.587  Volume: 236.375
  Hydrophobic surface: 446.429  Hydrophilic surface: 45.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.