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PUBCHEM-ZINC01161375

 MMsINC code: MMs02781034
Type: Neutral
Formula: C20H16F3N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C20H16F3N3O3S/c21-20(22,23)14-5-4-8-17(13-14)26-30(28,29)18-11-9-16(10-12-18)25-19(27)24-15-6-2-1-3-7-15/h1-13,26H,(H2,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.426 g/mol  logS: -5.97044  SlogP: 5.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111854  Sterimol/B1: 3.25484  Sterimol/B2: 4.494  Sterimol/B3: 5.17586
  Sterimol/B4: 6.92593  Sterimol/L: 17.141 
 
 Surface and Volume Properties
  Accessible surface: 658.833  Positive charged surface: 299.013  Negative charged surface: 359.82  Volume: 356.375
  Hydrophobic surface: 416.435  Hydrophilic surface: 242.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.