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MAYBRIDGE-ZINC03129142

 MMsINC code: MMs02161091
Type: Neutral
Formula: C20H17F3N2O2S
SMILES:   S(Cc1cc2c(nc(cc2)C(F)(F)F)cc1)CCOC(=O)Nc1ccccc1
InChI:   InChI=1/C20H17F3N2O2S/c21-20(22,23)18-9-7-15-12-14(6-8-17(15)25-18)13-28-11-10-27-19(26)24-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=96.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.428 g/mol  logS: -6.22158  SlogP: 6.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244734  Sterimol/B1: 3.03747  Sterimol/B2: 3.24743  Sterimol/B3: 4.17039
  Sterimol/B4: 5.44419  Sterimol/L: 22.9559 
 
 Surface and Volume Properties
  Accessible surface: 681.181  Positive charged surface: 350.258  Negative charged surface: 325.519  Volume: 353.25
  Hydrophobic surface: 463.112  Hydrophilic surface: 218.069
 
 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.