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


CHEMBLOCK-ZINC02057647

 MMsINC code: MMs00529406
Type: Neutral
Formula: C16H11ClO3S
SMILES:   Clc1ccc(S(Oc2c3c(ccc2)cccc3)(=O)=O)cc1
InChI:   InChI=1/C16H11ClO3S/c17-13-8-10-14(11-9-13)21(18,19)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H

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)=81.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.78 g/mol  logS: -6.09438  SlogP: 4.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681694  Sterimol/B1: 2.70355  Sterimol/B2: 3.77122  Sterimol/B3: 4.75667
  Sterimol/B4: 4.84932  Sterimol/L: 15.0144 
 
 Surface and Volume Properties
  Accessible surface: 494.714  Positive charged surface: 197.517  Negative charged surface: 289.145  Volume: 270.25
  Hydrophobic surface: 431.411  Hydrophilic surface: 63.303
 
 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.