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CHEMDIV-ZINC03896304

 MMsINC code: MMs00917818
Type: Neutral
Formula: C11H13F3N2O2S
SMILES:   S(=O)(=O)(C)c1nc(c2CC(CCc2n1)C)C(F)(F)F
InChI:   InChI=1/C11H13F3N2O2S/c1-6-3-4-8-7(5-6)9(11(12,13)14)16-10(15-8)19(2,17)18/h6H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.297 g/mol  logS: -3.84367  SlogP: 2.33514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873542  Sterimol/B1: 2.57951  Sterimol/B2: 3.59801  Sterimol/B3: 4.1749
  Sterimol/B4: 5.28246  Sterimol/L: 13.3046 
 
 Surface and Volume Properties
  Accessible surface: 462.324  Positive charged surface: 235.299  Negative charged surface: 227.025  Volume: 229.75
  Hydrophobic surface: 261.608  Hydrophilic surface: 200.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.