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ENAMINE-ZINC01516439

 MMsINC code: MMs01242505
Type: Neutral
Formula: C16H12F2N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(F)c(F)cc1
InChI:   InChI=1/C16H12F2N2OS/c17-12-6-5-9(7-13(12)18)15(21)20-16-11(8-19)10-3-1-2-4-14(10)22-16/h5-7H,1-4H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.347 g/mol  logS: -5.34958  SlogP: 4.02902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133037  Sterimol/B1: 2.57182  Sterimol/B2: 2.92253  Sterimol/B3: 2.97888
  Sterimol/B4: 6.94987  Sterimol/L: 16.4209 
 
 Surface and Volume Properties
  Accessible surface: 513.786  Positive charged surface: 274.095  Negative charged surface: 239.691  Volume: 272.5
  Hydrophobic surface: 419.475  Hydrophilic surface: 94.311
 
 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.