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


ENAMINE-ZINC03222560

 MMsINC code: MMs01314283
Type: Neutral
Formula: C12H8Cl2OS2
SMILES:   Clc1ccccc1SCC(=O)c1sc(Cl)cc1
InChI:   InChI=1/C12H8Cl2OS2/c13-8-3-1-2-4-10(8)16-7-9(15)11-5-6-12(14)17-11/h1-6H,7H2

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)=55.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.233 g/mol  logS: -6.09204  SlogP: 5.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00445951  Sterimol/B1: 2.37306  Sterimol/B2: 2.37704  Sterimol/B3: 3.18736
  Sterimol/B4: 6.53368  Sterimol/L: 15.0779 
 
 Surface and Volume Properties
  Accessible surface: 487.709  Positive charged surface: 157.573  Negative charged surface: 330.136  Volume: 248.625
  Hydrophobic surface: 427.969  Hydrophilic surface: 59.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.