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CHEMBLOCK-ZINC01078186

 MMsINC code: MMs00514629
Type: Neutral
Formula: C14H12F3NO2S
SMILES:   s1cccc1CNC(=O)COc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H12F3NO2S/c15-14(16,17)10-3-1-4-11(7-10)20-9-13(19)18-8-12-5-2-6-21-12/h1-7H,8-9H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.315 g/mol  logS: -4.23895  SlogP: 4.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250103  Sterimol/B1: 2.56479  Sterimol/B2: 3.36276  Sterimol/B3: 3.8466
  Sterimol/B4: 5.84892  Sterimol/L: 17.883 
 
 Surface and Volume Properties
  Accessible surface: 539.237  Positive charged surface: 231.591  Negative charged surface: 307.646  Volume: 262.25
  Hydrophobic surface: 370.721  Hydrophilic surface: 168.516
 
 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.