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


PUBCHEM-ZINC05249245

 MMsINC code: MMs03227998
Type: Neutral
Formula: C17H13Cl2NO4S
SMILES:   Clc1c(Cl)c(O)c2c(cccc2)c1NS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H13Cl2NO4S/c1-24-10-6-8-11(9-7-10)25(22,23)20-16-12-4-2-3-5-13(12)17(21)15(19)14(16)18/h2-9,20-21H,1H3

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)=98.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.266 g/mol  logS: -6.08161  SlogP: 4.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330425  Sterimol/B1: 3.27393  Sterimol/B2: 3.70159  Sterimol/B3: 6.06155
  Sterimol/B4: 7.67536  Sterimol/L: 13.0998 
 
 Surface and Volume Properties
  Accessible surface: 553.276  Positive charged surface: 279.303  Negative charged surface: 268.162  Volume: 321.375
  Hydrophobic surface: 436.026  Hydrophilic surface: 117.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.