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


KEYORGANICS-ZINC01400501

 MMsINC code: MMs02106144
Type: Neutral
Formula: C9H8Cl2O3S
SMILES:   Clc1cc(Cl)ccc1C(=O)CS(=O)(=O)C
InChI:   InChI=1/C9H8Cl2O3S/c1-15(13,14)5-9(12)7-3-2-6(10)4-8(7)11/h2-4H,5H2,1H3

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)=38.7466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.132 g/mol  logS: -3.26954  SlogP: 2.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291045  Sterimol/B1: 3.03242  Sterimol/B2: 3.03925  Sterimol/B3: 3.37779
  Sterimol/B4: 5.6455  Sterimol/L: 14.1078 
 
 Surface and Volume Properties
  Accessible surface: 428.066  Positive charged surface: 156.283  Negative charged surface: 271.783  Volume: 205.875
  Hydrophobic surface: 342.24  Hydrophilic surface: 85.826
 
 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.