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


PUBCHEM-ZINC01187031

 MMsINC code: MMs02784915
Type: Neutral
Formula: C8H5F6NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C8H5F6NO2S/c9-7(10,11)5-2-1-3-6(4-5)15-18(16,17)8(12,13)14/h1-4,15H

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)=81.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.187 g/mol  logS: -3.41836  SlogP: 3.6983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159759  Sterimol/B1: 2.53702  Sterimol/B2: 3.31898  Sterimol/B3: 3.35349
  Sterimol/B4: 5.57092  Sterimol/L: 11.4644 
 
 Surface and Volume Properties
  Accessible surface: 398.631  Positive charged surface: 96.5984  Negative charged surface: 302.032  Volume: 185.25
  Hydrophobic surface: 114.325  Hydrophilic surface: 284.306
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.