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IFLAB-ZINC04167080

 MMsINC code: MMs02024608
Type: Neutral
Formula: C20H17F3N2O2S
SMILES:   s1cc(nc1-c1ccc(cc1)C(F)(F)F)CCNC(=O)COc1ccccc1
InChI:   InChI=1/C20H17F3N2O2S/c21-20(22,23)15-8-6-14(7-9-15)19-25-16(13-28-19)10-11-24-18(26)12-27-17-4-2-1-3-5-17/h1-9,13H,10-12H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.428 g/mol  logS: -6.20196  SlogP: 4.87807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179598  Sterimol/B1: 2.82327  Sterimol/B2: 3.24362  Sterimol/B3: 4.25928
  Sterimol/B4: 7.0947  Sterimol/L: 21.5207 
 
 Surface and Volume Properties
  Accessible surface: 677.005  Positive charged surface: 328.025  Negative charged surface: 348.98  Volume: 352.875
  Hydrophobic surface: 500.751  Hydrophilic surface: 176.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.