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


PUBCHEM-ZINC02669155

 MMsINC code: MMs02908811
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(C([N+](=O)[O-])Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O6S/c17-15(18)12-6-8-13(9-7-12)23(21,22)14(16(19)20)10-11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1

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)=62.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -4.78661  SlogP: 2.21397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111723  Sterimol/B1: 2.37049  Sterimol/B2: 3.55993  Sterimol/B3: 4.03031
  Sterimol/B4: 6.67381  Sterimol/L: 14.9928 
 
 Surface and Volume Properties
  Accessible surface: 509.8  Positive charged surface: 195.761  Negative charged surface: 314.039  Volume: 270.875
  Hydrophobic surface: 332.646  Hydrophilic surface: 177.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.