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IFLAB-ZINC04167075

 MMsINC code: MMs02024603
Type: Neutral
Formula: C20H17F3N2O2S
SMILES:   s1cc(nc1-c1ccc(cc1)C(F)(F)F)CCNC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H17F3N2O2S/c1-27-17-4-2-3-14(11-17)18(26)24-10-9-16-12-28-19(25-16)13-5-7-15(8-6-13)20(21,22)23/h2-8,11-12H,9-10H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=92.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.428 g/mol  logS: -6.17552  SlogP: 5.12147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196583  Sterimol/B1: 2.57869  Sterimol/B2: 3.25506  Sterimol/B3: 3.63477
  Sterimol/B4: 7.8675  Sterimol/L: 20.7027 
 
 Surface and Volume Properties
  Accessible surface: 673.252  Positive charged surface: 339.655  Negative charged surface: 333.597  Volume: 354.25
  Hydrophobic surface: 503.464  Hydrophilic surface: 169.788
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.