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


ENAMINE-ZINC03886919

 MMsINC code: MMs01528221
Type: Ionized
Formula: C15H13N2O6S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(cc([N+](=O)[O-])c1C)C
InChI:   InChI=1/C15H14N2O6S/c1-9-7-13(17(20)21)10(2)14(8-9)24(22,23)16-12-6-4-3-5-11(12)15(18)19/h3-8,16H,1-2H3,(H,18,19)/p-1

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)=45.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.343 g/mol  logS: -4.70119  SlogP: 1.37594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136993  Sterimol/B1: 2.12498  Sterimol/B2: 4.2376  Sterimol/B3: 4.7881
  Sterimol/B4: 7.50375  Sterimol/L: 13.017 
 
 Surface and Volume Properties
  Accessible surface: 529.802  Positive charged surface: 212.13  Negative charged surface: 317.672  Volume: 286.875
  Hydrophobic surface: 321.097  Hydrophilic surface: 208.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01528220
ENAMINE-ZINC03886919