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


ASINEX-ZINC00360220

 MMsINC code: MMs00124092
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1ccc(OC)cc1
InChI:   InChI=1/C13H12N2O5S/c1-20-12-5-7-13(8-6-12)21(18,19)14-10-3-2-4-11(9-10)15(16)17/h2-9,14H,1H3

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)=63.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.88733  SlogP: 2.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218121  Sterimol/B1: 2.9331  Sterimol/B2: 3.95796  Sterimol/B3: 4.92129
  Sterimol/B4: 7.86687  Sterimol/L: 12.4294 
 
 Surface and Volume Properties
  Accessible surface: 497.723  Positive charged surface: 251.404  Negative charged surface: 246.319  Volume: 255.75
  Hydrophobic surface: 324.452  Hydrophilic surface: 173.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.