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ENAMINE-ZINC03598208

MMsINC code: MMs01520426

Type: Neutral
Formula: C15H11FN2OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C#N)c1ccc(F)cc1
InChI:   InChI=1/C15H11FN2OS/c16-12-4-6-14(7-5-12)20-10-15(19)18-13-3-1-2-11(8-13)9-17/h1-8H,10H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.33 g/mol  logS: -5.04862  SlogP: 3.42818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013852  Sterimol/B1: 2.30219  Sterimol/B2: 2.80384  Sterimol/B3: 3.18924
  Sterimol/B4: 6.57356  Sterimol/L: 16.9922 
 
 Surface and Volume Properties
  Accessible surface: 514.491  Positive charged surface: 252.762  Negative charged surface: 261.729  Volume: 258.875
  Hydrophobic surface: 360.456  Hydrophilic surface: 154.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.