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


NCID-ZINC01596308

 MMsINC code: MMs02250373
Type: Neutral
Formula: C13H9Cl3O3S
SMILES:   Clc1cc(Cl)c(Cl)cc1OS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H9Cl3O3S/c1-8-2-4-9(5-3-8)20(17,18)19-13-7-11(15)10(14)6-12(13)16/h2-7H,1H3

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)=79.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.637 g/mol  logS: -6.159  SlogP: 4.72292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817089  Sterimol/B1: 3.25008  Sterimol/B2: 3.88  Sterimol/B3: 3.9524
  Sterimol/B4: 6.70664  Sterimol/L: 14.1309 
 
 Surface and Volume Properties
  Accessible surface: 489.54  Positive charged surface: 172.543  Negative charged surface: 316.997  Volume: 268
  Hydrophobic surface: 419.734  Hydrophilic surface: 69.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.