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


PUBCHEM-ZINC02814708

 MMsINC code: MMs02931948
Type: Neutral
Formula: C19H16ClN3O6S2
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc
c1C
InChI:   InChI=1/C19H16ClN3O6S2/c1-13-6-7-15(12-17(13)20)22-30(26,27)16-10-8-14(9-11-16)21-31(28,29)19-5-3-2-4-18(19)23(24)25/h2-12,21-22H,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)=88.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.937 g/mol  logS: -6.39355  SlogP: 4.15822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151024  Sterimol/B1: 2.89007  Sterimol/B2: 3.88541  Sterimol/B3: 5.17196
  Sterimol/B4: 8.01205  Sterimol/L: 15.7646 
 
 Surface and Volume Properties
  Accessible surface: 649.012  Positive charged surface: 269.865  Negative charged surface: 379.147  Volume: 378
  Hydrophobic surface: 439.749  Hydrophilic surface: 209.263
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.