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ASINEX-ZINC00560382

 MMsINC code: MMs00139612
Type: Tautomer
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)=81.6537 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: 0.142442  Sterimol/B1: 3.33308  Sterimol/B2: 3.53274  Sterimol/B3: 3.72416
  Sterimol/B4: 8.62405  Sterimol/L: 11.998 
 
 Surface and Volume Properties
  Accessible surface: 465.319  Positive charged surface: 262.663  Negative charged surface: 202.655  Volume: 243
  Hydrophobic surface: 390.676  Hydrophilic surface: 74.643
 
 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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Parent related molecule:


MMs00139611
ASINEX-ZINC00560382