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PUBCHEM-ZINC05048020

 MMsINC code: MMs03193147
Type: Neutral
Formula: C20H15F3N2OS
SMILES:   s1c(cnc1NC(=O)\C=C\c1cc(ccc1)C(F)(F)F)Cc1ccccc1
InChI:   InChI=1/C20H15F3N2OS/c21-20(22,23)16-8-4-7-15(11-16)9-10-18(26)25-19-24-13-17(27-19)12-14-5-2-1-3-6-14/h1-11,13H,12H2,(H,24,25,26)/b10-9+

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Potential Energy
Epot(MMFF94)=78.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.413 g/mol  logS: -6.34446  SlogP: 5.71607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412254  Sterimol/B1: 2.43113  Sterimol/B2: 3.66727  Sterimol/B3: 4.44386
  Sterimol/B4: 5.79945  Sterimol/L: 20.237 
 
 Surface and Volume Properties
  Accessible surface: 642.401  Positive charged surface: 295.433  Negative charged surface: 346.968  Volume: 338.25
  Hydrophobic surface: 466.442  Hydrophilic surface: 175.959
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.