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


CHEMBRIDGE-ZINC00132967

 MMsINC code: MMs00590440
Type: Neutral
Formula: C11H7ClO2S
SMILES:   Clc1ccc(SC(=O)c2occc2)cc1
InChI:   InChI=1/C11H7ClO2S/c12-8-3-5-9(6-4-8)15-11(13)10-2-1-7-14-10/h1-7H

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)=37.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.694 g/mol  logS: -5.04735  SlogP: 3.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067122  Sterimol/B1: 3.0433  Sterimol/B2: 3.59742  Sterimol/B3: 3.87721
  Sterimol/B4: 4.08573  Sterimol/L: 14.7929 
 
 Surface and Volume Properties
  Accessible surface: 432.585  Positive charged surface: 168.995  Negative charged surface: 263.59  Volume: 205.25
  Hydrophobic surface: 360.392  Hydrophilic surface: 72.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.