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ASINEX-ZINC00560382

 MMsINC code: MMs00139611
Type: Neutral
Formula: C15H13NS
SMILES:   s1c(ccc1\C=C(\C#N)/c1ccc(cc1)C)C
InChI:   InChI=1/C15H13NS/c1-11-3-6-13(7-4-11)14(10-16)9-15-8-5-12(2)17-15/h3-9H,1-2H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -4.6131  SlogP: 4.42912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038737  Sterimol/B1: 2.86342  Sterimol/B2: 3.06857  Sterimol/B3: 3.81046
  Sterimol/B4: 4.59931  Sterimol/L: 15.8396 
 
 Surface and Volume Properties
  Accessible surface: 483.393  Positive charged surface: 251.719  Negative charged surface: 231.673  Volume: 243.75
  Hydrophobic surface: 429.861  Hydrophilic surface: 53.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00139612
ASINEX-ZINC00560382