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


PUBCHEM-ZINC05932902

 MMsINC code: MMs03450841
Type: Neutral
Formula: C13H8Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)c1cccc(N)c1C#N
InChI:   InChI=1/C13H8Cl2N2O2S/c14-8-4-5-10(15)13(6-8)20(18,19)12-3-1-2-11(17)9(12)7-16/h1-6H,17H2

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)=55.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.191 g/mol  logS: -4.88982  SlogP: 3.28008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181396  Sterimol/B1: 3.2121  Sterimol/B2: 3.6034  Sterimol/B3: 4.71006
  Sterimol/B4: 6.039  Sterimol/L: 12.595 
 
 Surface and Volume Properties
  Accessible surface: 468.009  Positive charged surface: 176.437  Negative charged surface: 291.571  Volume: 257.875
  Hydrophobic surface: 319.972  Hydrophilic surface: 148.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.