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


KEYORGANICS-ZINC01396961

 MMsINC code: MMs02103785
Type: Neutral
Formula: C14H10Cl2O3S
SMILES:   Clc1cc(ccc1Cl)C(=O)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H10Cl2O3S/c15-12-7-6-10(8-13(12)16)14(17)9-20(18,19)11-4-2-1-3-5-11/h1-8H,9H2

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)=51.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.203 g/mol  logS: -5.0934  SlogP: 3.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697943  Sterimol/B1: 3.61713  Sterimol/B2: 3.61903  Sterimol/B3: 4.44202
  Sterimol/B4: 5.11813  Sterimol/L: 15.9817 
 
 Surface and Volume Properties
  Accessible surface: 517.027  Positive charged surface: 186.821  Negative charged surface: 330.207  Volume: 268
  Hydrophobic surface: 434.458  Hydrophilic surface: 82.569
 
 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.