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AURORAFEINCHEMIE-ZINC05559555

 MMsINC code: MMs00476160
Type: Neutral
Formula: C19H21F3N2O3S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)NCc1ccccc1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H21F3N2O3S/c1-13(2)17(18(25)23-12-14-7-4-3-5-8-14)24-28(26,27)16-10-6-9-15(11-16)19(20,21)22/h3-11,13,17,24H,12H2,1-2H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.448 g/mol  logS: -4.95063  SlogP: 3.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185213  Sterimol/B1: 2.52475  Sterimol/B2: 3.11334  Sterimol/B3: 5.8106
  Sterimol/B4: 9.84996  Sterimol/L: 14.7459 
 
 Surface and Volume Properties
  Accessible surface: 620.394  Positive charged surface: 296.323  Negative charged surface: 324.071  Volume: 356
  Hydrophobic surface: 403.128  Hydrophilic surface: 217.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.