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CHEMBRIDGE-ZINC04947594

 MMsINC code: MMs00812446
Type: Neutral
Formula: C12H12N2S2
SMILES:   s1cccc1/C(=N/N=C(/C)\c1sccc1)/C
InChI:   InChI=1/C12H12N2S2/c1-9(11-5-3-7-15-11)13-14-10(2)12-6-4-8-16-12/h3-8H,1-2H3/b13-9+,14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.374 g/mol  logS: -3.71856  SlogP: 4.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00894538  Sterimol/B1: 2.06602  Sterimol/B2: 2.19344  Sterimol/B3: 2.51207
  Sterimol/B4: 6.49839  Sterimol/L: 15.9602 
 
 Surface and Volume Properties
  Accessible surface: 469.486  Positive charged surface: 213.251  Negative charged surface: 256.235  Volume: 236.75
  Hydrophobic surface: 447.645  Hydrophilic surface: 21.841
 
 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.