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OTAVA-ZINC01980298

 MMsINC code: MMs02576057
Type: Neutral
Formula: C19H19F3N2O2S
SMILES:   S(C(C(=O)Nc1ccccc1C(F)(F)F)C)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C19H19F3N2O2S/c1-12-7-9-14(10-8-12)23-17(25)11-27-13(2)18(26)24-16-6-4-3-5-15(16)19(20,21)22/h3-10,13H,11H2,1-2H3,(H,23,25)(H,24,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.433 g/mol  logS: -6.43296  SlogP: 5.02422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375554  Sterimol/B1: 3.09609  Sterimol/B2: 3.53245  Sterimol/B3: 4.84141
  Sterimol/B4: 5.30549  Sterimol/L: 20.4632 
 
 Surface and Volume Properties
  Accessible surface: 654.324  Positive charged surface: 330.398  Negative charged surface: 323.926  Volume: 348.75
  Hydrophobic surface: 449.495  Hydrophilic surface: 204.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.