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KEYORGANICS-ZINC01390527

 MMsINC code: MMs02099385
Type: Neutral
Formula: C20H17F3N2O2S
SMILES:   s1c(nc(C)c1CNC(=O)c1ccc(OC)cc1)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C20H17F3N2O2S/c1-12-17(11-24-18(26)13-5-9-16(27-2)10-6-13)28-19(25-12)14-3-7-15(8-4-14)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.428 g/mol  logS: -6.42744  SlogP: 5.65382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570418  Sterimol/B1: 2.44471  Sterimol/B2: 2.53222  Sterimol/B3: 5.59053
  Sterimol/B4: 8.13728  Sterimol/L: 19.4274 
 
 Surface and Volume Properties
  Accessible surface: 661.445  Positive charged surface: 335.641  Negative charged surface: 325.804  Volume: 352
  Hydrophobic surface: 489.489  Hydrophilic surface: 171.956
 
 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.