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


ALFAAESAR-ZINC04802670

 MMsINC code: MMs00025017
Type: Neutral
Formula: C7H6Cl2S
SMILES:   Clc1cc(ccc1Cl)CS
InChI:   InChI=1/C7H6Cl2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2

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)=26.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.097 g/mol  logS: -3.81548  SlogP: 3.6896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609554  Sterimol/B1: 2.30761  Sterimol/B2: 2.50271  Sterimol/B3: 3.55027
  Sterimol/B4: 5.84352  Sterimol/L: 11.4202 
 
 Surface and Volume Properties
  Accessible surface: 352.918  Positive charged surface: 132.733  Negative charged surface: 220.185  Volume: 159.375
  Hydrophobic surface: 292.82  Hydrophilic surface: 60.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.