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ASINEX-ZINC00270783

 MMsINC code: MMs00104483
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)=93.1021 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: 0.0111676  Sterimol/B1: 1.99041  Sterimol/B2: 2.234  Sterimol/B3: 2.62818
  Sterimol/B4: 7.12482  Sterimol/L: 14.3463 
 
 Surface and Volume Properties
  Accessible surface: 458.53  Positive charged surface: 225.82  Negative charged surface: 232.71  Volume: 232.875
  Hydrophobic surface: 437.232  Hydrophilic surface: 21.298
 
 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.