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COMGENEX-ZINC06838252

 MMsINC code: MMs01216323
Type: Neutral
Formula: C14H11F3N2O2S
SMILES:   s1cccc1C(=O)NCC(=O)Nc1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H11F3N2O2S/c15-14(16,17)9-3-5-10(6-4-9)19-12(20)8-18-13(21)11-2-1-7-22-11/h1-7H,8H2,(H,18,21)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.314 g/mol  logS: -4.39066  SlogP: 3.4469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152211  Sterimol/B1: 2.6133  Sterimol/B2: 2.97192  Sterimol/B3: 3.60952
  Sterimol/B4: 4.76386  Sterimol/L: 17.8908 
 
 Surface and Volume Properties
  Accessible surface: 537.569  Positive charged surface: 221.715  Negative charged surface: 315.854  Volume: 267
  Hydrophobic surface: 338.438  Hydrophilic surface: 199.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.