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


PUBCHEM-ZINC04617749

 MMsINC code: MMs03142326
Type: Neutral
Formula: C13H12N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1)C
InChI:   InChI=1/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/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)=77.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.314 g/mol  logS: -3.7958  SlogP: 2.7586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122244  Sterimol/B1: 2.14927  Sterimol/B2: 3.01055  Sterimol/B3: 4.69013
  Sterimol/B4: 7.97503  Sterimol/L: 13.4488 
 
 Surface and Volume Properties
  Accessible surface: 498.775  Positive charged surface: 226.342  Negative charged surface: 272.433  Volume: 255.5
  Hydrophobic surface: 332.333  Hydrophilic surface: 166.442
 
 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.