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


PUBCHEM-ZINC01160809

 MMsINC code: MMs02780942
Type: Neutral
Formula: C22H21Cl2N3O3S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ncccc1
InChI:   InChI=1/C22H21Cl2N3O3S/c23-18-9-10-20(24)21(14-18)31(29,30)27(13-11-17-6-2-1-3-7-17)16-22(28)26-15-19-8-4-5-12-25-19/h1-10,12,14H,11,13,15-16H2,(H,26,28)

Download   format file 
Drug Similarity  |  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)=82.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.4 g/mol  logS: -5.43164  SlogP: 4.20457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907361  Sterimol/B1: 2.72393  Sterimol/B2: 2.79192  Sterimol/B3: 5.81052
  Sterimol/B4: 11.0558  Sterimol/L: 17.938 
 
 Surface and Volume Properties
  Accessible surface: 717.598  Positive charged surface: 369.325  Negative charged surface: 348.274  Volume: 415.375
  Hydrophobic surface: 623.921  Hydrophilic surface: 93.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.