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


PUBCHEM-ZINC02836286

 MMsINC code: MMs02934093
Type: Neutral
Formula: C13H10Cl2O4S
SMILES:   Clc1ccc(Cl)cc1OS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H10Cl2O4S/c1-18-10-3-5-11(6-4-10)20(16,17)19-13-8-9(14)2-7-12(13)15/h2-8H,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)=86.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.191 g/mol  logS: -5.00117  SlogP: 3.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856071  Sterimol/B1: 2.82023  Sterimol/B2: 3.22653  Sterimol/B3: 4.2532
  Sterimol/B4: 7.1505  Sterimol/L: 14.4347 
 
 Surface and Volume Properties
  Accessible surface: 481.234  Positive charged surface: 217.696  Negative charged surface: 263.538  Volume: 260.125
  Hydrophobic surface: 401.132  Hydrophilic surface: 80.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.