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


NCID-ZINC05640958

 MMsINC code: MMs02482043
Type: Neutral
Formula: C8H10ClS+
SMILES:   Clc1ccc([S+](C)C)cc1
InChI:   InChI=1/C8H10ClS/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3/q+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)=38.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.687 g/mol  logS: -3.01019  SlogP: 2.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122278  Sterimol/B1: 2.3207  Sterimol/B2: 2.40352  Sterimol/B3: 3.82405
  Sterimol/B4: 4.92219  Sterimol/L: 11.387 
 
 Surface and Volume Properties
  Accessible surface: 360.984  Positive charged surface: 187.961  Negative charged surface: 173.022  Volume: 164.75
  Hydrophobic surface: 300.569  Hydrophilic surface: 60.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.