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


KEYORGANICS-ZINC03111145

 MMsINC code: MMs02112553
Type: Neutral
Formula: C14H9ClN2O2S2
SMILES:   Clc1ccc(S(=O)(=O)c2snnc2-c2ccccc2)cc1
InChI:   InChI=1/C14H9ClN2O2S2/c15-11-6-8-12(9-7-11)21(18,19)14-13(16-17-20-14)10-4-2-1-3-5-10/h1-9H

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)=71.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.823 g/mol  logS: -5.48443  SlogP: 3.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212126  Sterimol/B1: 3.2671  Sterimol/B2: 3.65263  Sterimol/B3: 4.08014
  Sterimol/B4: 7.60061  Sterimol/L: 12.0184 
 
 Surface and Volume Properties
  Accessible surface: 488.37  Positive charged surface: 209.473  Negative charged surface: 278.897  Volume: 269.5
  Hydrophobic surface: 395.475  Hydrophilic surface: 92.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.