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


ALFAAESAR-ZINC00133179

 MMsINC code: MMs00019770
Type: Neutral
Formula: C12H9NO4S
SMILES:   S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C12H9NO4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H

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)=68.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.273 g/mol  logS: -4.13966  SlogP: 2.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146721  Sterimol/B1: 2.22343  Sterimol/B2: 3.61709  Sterimol/B3: 3.61995
  Sterimol/B4: 5.56576  Sterimol/L: 13.1364 
 
 Surface and Volume Properties
  Accessible surface: 440.564  Positive charged surface: 162.882  Negative charged surface: 277.682  Volume: 219.5
  Hydrophobic surface: 301.904  Hydrophilic surface: 138.66
 
 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.