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


ALFAAESAR-ZINC02509359

 MMsINC code: MMs00023245
Type: Neutral
Formula: C8H4ClNOS
SMILES:   ClC(=O)c1sc2c(n1)cccc2
InChI:   InChI=1/C8H4ClNOS/c9-7(11)8-10-5-3-1-2-4-6(5)12-8/h1-4H

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)=40.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.645 g/mol  logS: -3.02796  SlogP: 2.6753  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.38573e-07  Sterimol/B1: 2.18402  Sterimol/B2: 2.18598  Sterimol/B3: 3.02998
  Sterimol/B4: 4.82801  Sterimol/L: 11.4894 
 
 Surface and Volume Properties
  Accessible surface: 359.252  Positive charged surface: 123.618  Negative charged surface: 235.635  Volume: 158.5
  Hydrophobic surface: 212.237  Hydrophilic surface: 147.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.