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PUBCHEM-ZINC00372218

 MMsINC code: MMs02666024
Type: Neutral
Formula: C7H6F3NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1)C(F)(F)F
InChI:   InChI=1/C7H6F3NO2S/c8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h1-5,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.19 g/mol  logS: -2.36181  SlogP: 2.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199049  Sterimol/B1: 3.00456  Sterimol/B2: 3.44434  Sterimol/B3: 3.55021
  Sterimol/B4: 4.07694  Sterimol/L: 10.5175 
 
 Surface and Volume Properties
  Accessible surface: 351.816  Positive charged surface: 127.292  Negative charged surface: 224.524  Volume: 158.5
  Hydrophobic surface: 172.416  Hydrophilic surface: 179.4
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.