logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03172375

 MMsINC code: MMs03004917
Type: Neutral
Formula: C7H4F4O2S
SMILES:   S(=O)(=O)(C(F)(F)F)c1ccc(F)cc1
InChI:   InChI=1/C7H4F4O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=60.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.165 g/mol  logS: -2.9595  SlogP: 2.5391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132903  Sterimol/B1: 2.42035  Sterimol/B2: 2.92254  Sterimol/B3: 3.37836
  Sterimol/B4: 4.81815  Sterimol/L: 10.9432 
 
 Surface and Volume Properties
  Accessible surface: 341.973  Positive charged surface: 90.9255  Negative charged surface: 251.048  Volume: 153.875
  Hydrophobic surface: 180.112  Hydrophilic surface: 161.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.