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KEYORGANICS-ZINC01392509

 MMsINC code: MMs02100725
Type: Neutral
Formula: C20H16FN3O2S
SMILES:   S(c1ccccc1C(=O)Nc1ccc(F)cc1)c1ccc(nc1)NC(=O)C
InChI:   InChI=1/C20H16FN3O2S/c1-13(25)23-19-11-10-16(12-22-19)27-18-5-3-2-4-17(18)20(26)24-15-8-6-14(21)7-9-15/h2-12H,1H3,(H,24,26)(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.431 g/mol  logS: -5.75768  SlogP: 4.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419213  Sterimol/B1: 2.76324  Sterimol/B2: 4.07846  Sterimol/B3: 4.85736
  Sterimol/B4: 6.70701  Sterimol/L: 19.6882 
 
 Surface and Volume Properties
  Accessible surface: 638.404  Positive charged surface: 357.336  Negative charged surface: 281.068  Volume: 343.875
  Hydrophobic surface: 517.043  Hydrophilic surface: 121.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.