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


ASINEX-ZINC00102600

 MMsINC code: MMs00075307
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N2O4S/c16-15(17)12-8-4-5-9-13(12)20(18,19)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2

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)=44.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -3.78099  SlogP: 2.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114308  Sterimol/B1: 2.92693  Sterimol/B2: 4.13655  Sterimol/B3: 4.89523
  Sterimol/B4: 5.04269  Sterimol/L: 14.1329 
 
 Surface and Volume Properties
  Accessible surface: 479.72  Positive charged surface: 216.122  Negative charged surface: 263.597  Volume: 246.75
  Hydrophobic surface: 352.997  Hydrophilic surface: 126.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.