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ASINEX-ZINC04498313

 MMsINC code: MMs00343478
Type: Neutral
Formula: C15H10N2S2
SMILES:   s1c(ccc1\C=C(/C#N)\c1sc2c(n1)cccc2)C
InChI:   InChI=1/C15H10N2S2/c1-10-6-7-12(18-10)8-11(9-16)15-17-13-4-2-3-5-14(13)19-15/h2-8H,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -4.65611  SlogP: 4.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278928  Sterimol/B1: 2.1933  Sterimol/B2: 2.51214  Sterimol/B3: 3.60548
  Sterimol/B4: 5.1246  Sterimol/L: 16.8243 
 
 Surface and Volume Properties
  Accessible surface: 497.624  Positive charged surface: 238.464  Negative charged surface: 259.16  Volume: 259.375
  Hydrophobic surface: 415.483  Hydrophilic surface: 82.141
 
 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.