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IFLAB-ZINC05155023

 MMsINC code: MMs02076784
Type: Neutral
Formula: C15H14F3N3O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(F)(F)F)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C15H14F3N3O2S/c1-2-10-7-12(22)21-14(20-10)24-8-13(23)19-11-5-3-9(4-6-11)15(16,17)18/h3-7H,2,8H2,1H3,(H,19,23)(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.356 g/mol  logS: -5.27535  SlogP: 3.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180467  Sterimol/B1: 2.20734  Sterimol/B2: 2.5086  Sterimol/B3: 3.42816
  Sterimol/B4: 7.07039  Sterimol/L: 17.6321 
 
 Surface and Volume Properties
  Accessible surface: 577.986  Positive charged surface: 280.565  Negative charged surface: 297.421  Volume: 292.625
  Hydrophobic surface: 283.925  Hydrophilic surface: 294.061
 
 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.