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ASINEX-ZINC00378893

 MMsINC code: MMs00126762
Type: Neutral
Formula: C14H11FN2O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC#N)c1ccc(F)cc1
InChI:   InChI=1/C14H11FN2O2S/c15-12-3-7-14(8-4-12)20(18,19)17-13-5-1-11(2-6-13)9-10-16/h1-8,17H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.318 g/mol  logS: -3.7541  SlogP: 2.69255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16487  Sterimol/B1: 2.4868  Sterimol/B2: 4.74269  Sterimol/B3: 4.79309
  Sterimol/B4: 5.22253  Sterimol/L: 14.2373 
 
 Surface and Volume Properties
  Accessible surface: 487.27  Positive charged surface: 242.512  Negative charged surface: 244.758  Volume: 250.5
  Hydrophobic surface: 329.783  Hydrophilic surface: 157.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.