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ENAMINE-ZINC03363240

 MMsINC code: MMs01397091
Type: Neutral
Formula: C20H17F3N2O2S
SMILES:   s1c(C)c(nc1NC(=O)Cc1cc(ccc1)C(F)(F)F)-c1ccc(OC)cc1
InChI:   InChI=1/C20H17F3N2O2S/c1-12-18(14-6-8-16(27-2)9-7-14)25-19(28-12)24-17(26)11-13-4-3-5-15(10-13)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.428 g/mol  logS: -6.70321  SlogP: 5.63859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441842  Sterimol/B1: 2.21971  Sterimol/B2: 3.86978  Sterimol/B3: 4.58869
  Sterimol/B4: 6.70376  Sterimol/L: 21.0189 
 
 Surface and Volume Properties
  Accessible surface: 650.327  Positive charged surface: 346.862  Negative charged surface: 303.465  Volume: 352.875
  Hydrophobic surface: 476.346  Hydrophilic surface: 173.981
 
 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.