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


PUBCHEM-ZINC01071854

 MMsINC code: MMs02764043
Type: Neutral
Formula: C23H21ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(S(=O)(=O)NCCc3c4c([nH]c3C)cccc4)ccc2)c
c1
InChI:   InChI=1/C23H21ClN2O4S2/c1-16-21(22-7-2-3-8-23(22)26-16)13-14-25-32(29,30)20-6-4-5-19(15-20)31(27,28)18-11-9-17(24)10-12-18/h2-12,15,25-26H,13-14H2,1H3

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)=61.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.016 g/mol  logS: -6.35436  SlogP: 4.48349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203492  Sterimol/B1: 2.32629  Sterimol/B2: 5.54504  Sterimol/B3: 6.23506
  Sterimol/B4: 8.33589  Sterimol/L: 17.7279 
 
 Surface and Volume Properties
  Accessible surface: 742.817  Positive charged surface: 332.987  Negative charged surface: 404.836  Volume: 421.625
  Hydrophobic surface: 575.478  Hydrophilic surface: 167.339
 
 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.