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ENAMINE-ZINC05446990

 MMsINC code: MMs01615100
Type: Neutral
Formula: C18H17F3N2O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)N(CC)C1(O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C18H17F3N2O3S/c1-2-23-16(25)22-14(11-7-4-3-5-8-11)13(17(23,26)18(19,20)21)15(24)12-9-6-10-27-12/h3-10,13-14,26H,2H2,1H3,(H,22,25)/t13-,14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.405 g/mol  logS: -4.3411  SlogP: 4.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191599  Sterimol/B1: 3.49438  Sterimol/B2: 3.66964  Sterimol/B3: 4.77893
  Sterimol/B4: 6.2748  Sterimol/L: 13.0338 
 
 Surface and Volume Properties
  Accessible surface: 521.141  Positive charged surface: 269.562  Negative charged surface: 251.579  Volume: 324.25
  Hydrophobic surface: 342.362  Hydrophilic surface: 178.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.