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ENAMINE-ZINC03347027

 MMsINC code: MMs01387025
Type: Neutral
Formula: C17H23F3N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CC(C)(C)C)c1ccccc1C(F)(F)F
InChI:   InChI=1/C17H23F3N2O3S/c1-16(2,3)12-15(23)21-8-10-22(11-9-21)26(24,25)14-7-5-4-6-13(14)17(18,19)20/h4-7H,8-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.442 g/mol  logS: -4.3252  SlogP: 3.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707321  Sterimol/B1: 3.13425  Sterimol/B2: 3.17349  Sterimol/B3: 4.23934
  Sterimol/B4: 5.84325  Sterimol/L: 16.9642 
 
 Surface and Volume Properties
  Accessible surface: 589.906  Positive charged surface: 344.529  Negative charged surface: 245.377  Volume: 335.5
  Hydrophobic surface: 404.67  Hydrophilic surface: 185.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.