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


ENAMINE-ZINC03884698

 MMsINC code: MMs01526753
Type: Ionized
Formula: C13H9N2O6S-
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C13H10N2O6S/c16-13(17)9-2-1-3-12(8-9)22(20,21)14-10-4-6-11(7-5-10)15(18)19/h1-8,14H,(H,16,17)/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)=47.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.289 g/mol  logS: -4.0668  SlogP: 0.7591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192914  Sterimol/B1: 2.60078  Sterimol/B2: 4.69973  Sterimol/B3: 5.68476
  Sterimol/B4: 5.87275  Sterimol/L: 12.8515 
 
 Surface and Volume Properties
  Accessible surface: 496.574  Positive charged surface: 180.46  Negative charged surface: 316.114  Volume: 259.125
  Hydrophobic surface: 243.831  Hydrophilic surface: 252.743
 
 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:


MMs01526752
ENAMINE-ZINC03884698