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IFLAB-ZINC00953504

 MMsINC code: MMs01982021
Type: Neutral
Formula: C14H9F6NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccccc1C(F)(F)F
InChI:   InChI=1/C14H9F6NO2S/c15-13(16,17)9-4-3-5-10(8-9)21-24(22,23)12-7-2-1-6-11(12)14(18,19)20/h1-8,21H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.285 g/mol  logS: -5.15982  SlogP: 5.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348429  Sterimol/B1: 2.45361  Sterimol/B2: 4.34244  Sterimol/B3: 4.48799
  Sterimol/B4: 6.8367  Sterimol/L: 11.2696 
 
 Surface and Volume Properties
  Accessible surface: 486.276  Positive charged surface: 161.974  Negative charged surface: 324.302  Volume: 265.5
  Hydrophobic surface: 249.596  Hydrophilic surface: 236.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.