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


PUBCHEM-ZINC05604137

 MMsINC code: MMs03321821
Type: Neutral
Formula: C11H11Cl3O2S
SMILES:   ClC(Cl)(Cl)C\C=C\CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H11Cl3O2S/c12-11(13,14)8-4-5-9-17(15,16)10-6-2-1-3-7-10/h1-7H,8-9H2/b5-4+

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)=56.9157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.632 g/mol  logS: -4.32107  SlogP: 4.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055688  Sterimol/B1: 2.56611  Sterimol/B2: 3.84962  Sterimol/B3: 4.10111
  Sterimol/B4: 4.27643  Sterimol/L: 15.8779 
 
 Surface and Volume Properties
  Accessible surface: 492.003  Positive charged surface: 175.269  Negative charged surface: 316.734  Volume: 251.625
  Hydrophobic surface: 266.73  Hydrophilic surface: 225.273
 
 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.