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


ALFAAESAR-ZINC00164515

 MMsINC code: MMs00020535
Type: Neutral
Formula: C7H3Cl2NS
SMILES:   Clc1cc2sc(Cl)nc2cc1
InChI:   InChI=1/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H

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)=20.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.08 g/mol  logS: -4.14031  SlogP: 3.6031  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05571e-07  Sterimol/B1: 2.18353  Sterimol/B2: 2.18647  Sterimol/B3: 3.06291
  Sterimol/B4: 4.78742  Sterimol/L: 12.1936 
 
 Surface and Volume Properties
  Accessible surface: 348.84  Positive charged surface: 90.5563  Negative charged surface: 258.284  Volume: 157
  Hydrophobic surface: 314.032  Hydrophilic surface: 34.808
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.