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


CHEMDIV-ZINC00078105

 MMsINC code: MMs00831044
Type: Neutral
Formula: C11H8ClNO2S
SMILES:   Clc1ccc(S(=O)(=O)c2ncccc2)cc1
InChI:   InChI=1/C11H8ClNO2S/c12-9-4-6-10(7-5-9)16(14,15)11-3-1-2-8-13-11/h1-8H

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)=66.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.709 g/mol  logS: -3.13684  SlogP: 2.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156809  Sterimol/B1: 2.6168  Sterimol/B2: 3.27318  Sterimol/B3: 4.84373
  Sterimol/B4: 4.96142  Sterimol/L: 13.0486 
 
 Surface and Volume Properties
  Accessible surface: 427.443  Positive charged surface: 184.058  Negative charged surface: 243.384  Volume: 210.75
  Hydrophobic surface: 358.184  Hydrophilic surface: 69.259
 
 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.