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


PUBCHEM-ZINC06091420

 MMsINC code: MMs03537427
Type: Ionized
Formula: C8H13Cl2N2S+
SMILES:   ClCC[NH+](Cc1ncsc1)CCCl
InChI:   InChI=1/C8H12Cl2N2S/c9-1-3-12(4-2-10)5-8-6-13-7-11-8/h6-7H,1-5H2/p+1

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)=28.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.178 g/mol  logS: -1.78505  SlogP: 1.272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.310173  Sterimol/B1: 2.75982  Sterimol/B2: 4.84125  Sterimol/B3: 5.06653
  Sterimol/B4: 6.08819  Sterimol/L: 11.2866 
 
 Surface and Volume Properties
  Accessible surface: 438.938  Positive charged surface: 220.199  Negative charged surface: 218.739  Volume: 211.125
  Hydrophobic surface: 256.745  Hydrophilic surface: 182.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03537426
PUBCHEM-ZINC06091420