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


PUBCHEM-ZINC03129762

 MMsINC code: MMs02998147
Type: Neutral
Formula: C18H13NO4S
SMILES:   S(=O)(=O)(c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C18H13NO4S/c20-19(21)16-10-6-14(7-11-16)15-8-12-18(13-9-15)24(22,23)17-4-2-1-3-5-17/h1-13H

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)=102.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.371 g/mol  logS: -6.56604  SlogP: 4.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834788  Sterimol/B1: 2.39041  Sterimol/B2: 3.62208  Sterimol/B3: 3.63346
  Sterimol/B4: 6.23332  Sterimol/L: 16.8384 
 
 Surface and Volume Properties
  Accessible surface: 550.322  Positive charged surface: 202.562  Negative charged surface: 337.741  Volume: 296.375
  Hydrophobic surface: 411.866  Hydrophilic surface: 138.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.