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


NCID-ZINC01711458

 MMsINC code: MMs02338492
Type: Neutral
Formula: C7H7ClO3S
SMILES:   ClC(S(O)(=O)=O)c1ccccc1
InChI:   InChI=1/C7H7ClO3S/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,(H,9,10,11)/t7-/m0/s1

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)=48.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.649 g/mol  logS: -2.025  SlogP: 1.3416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921266  Sterimol/B1: 3.30146  Sterimol/B2: 3.48604  Sterimol/B3: 3.55319
  Sterimol/B4: 4.51629  Sterimol/L: 11.0867 
 
 Surface and Volume Properties
  Accessible surface: 353.373  Positive charged surface: 136.031  Negative charged surface: 217.342  Volume: 157.25
  Hydrophobic surface: 189.702  Hydrophilic surface: 163.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02338493
NCID-ZINC01711458