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


NCID-ZINC01732113

 MMsINC code: MMs02354862
Type: Neutral
Formula: C6H6ClNO3S
SMILES:   Clc1cc(NS(O)(=O)=O)ccc1
InChI:   InChI=1/C6H6ClNO3S/c7-5-2-1-3-6(4-5)8-12(9,10)11/h1-4,8H,(H,9,10,11)

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)=-12.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.637 g/mol  logS: -1.86653  SlogP: 0.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546709  Sterimol/B1: 2.55298  Sterimol/B2: 3.02887  Sterimol/B3: 3.35416
  Sterimol/B4: 5.99551  Sterimol/L: 10.6091 
 
 Surface and Volume Properties
  Accessible surface: 353.31  Positive charged surface: 132.739  Negative charged surface: 220.572  Volume: 152.875
  Hydrophobic surface: 209.078  Hydrophilic surface: 144.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02354863
NCID-ZINC01732113