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ASINEX-ZINC04498286

 MMsINC code: MMs00343473
Type: Neutral
Formula: C15H10N2S2
SMILES:   s1ccc(C)c1\C=C(/C#N)\c1sc2c(n1)cccc2
InChI:   InChI=1/C15H10N2S2/c1-10-6-7-18-14(10)8-11(9-16)15-17-12-4-2-3-5-13(12)19-15/h2-8H,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -4.50319  SlogP: 4.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00334722  Sterimol/B1: 2.07378  Sterimol/B2: 2.19479  Sterimol/B3: 2.51202
  Sterimol/B4: 7.29023  Sterimol/L: 15.5934 
 
 Surface and Volume Properties
  Accessible surface: 494.182  Positive charged surface: 226.98  Negative charged surface: 267.202  Volume: 256.75
  Hydrophobic surface: 412.212  Hydrophilic surface: 81.97
 
 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.