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ENAMINE-ZINC06598681

MMsINC code: MMs01682587

Type: Neutral
Formula: C15H11NOS
SMILES:   s1ccc(C)c1\C=C(\C(=O)c1ccccc1)/C#N
InChI:   InChI=1/C15H11NOS/c1-11-7-8-18-14(11)9-13(10-16)15(17)12-5-3-2-4-6-12/h2-9H,1H3/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.325 g/mol  logS: -4.31761  SlogP: 3.8464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184887  Sterimol/B1: 2.42986  Sterimol/B2: 2.56122  Sterimol/B3: 2.88175
  Sterimol/B4: 6.05262  Sterimol/L: 14.7202 
 
 Surface and Volume Properties
  Accessible surface: 461.481  Positive charged surface: 215.782  Negative charged surface: 245.699  Volume: 240.5
  Hydrophobic surface: 386.717  Hydrophilic surface: 74.764
 
 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.