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


PUBCHEM-ZINC04557313

 MMsINC code: MMs03133869
Type: Neutral
Formula: C14H20N2O6S
SMILES:   S(=O)(=O)(C(CCCCCC)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O6S/c1-3-4-5-6-7-11(2)23(21,22)14-9-8-12(15(17)18)10-13(14)16(19)20/h8-11H,3-7H2,1-2H3/t11-/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)=91.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.388 g/mol  logS: -6.0231  SlogP: 3.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575376  Sterimol/B1: 3.22634  Sterimol/B2: 3.30194  Sterimol/B3: 3.93964
  Sterimol/B4: 5.87461  Sterimol/L: 18.5116 
 
 Surface and Volume Properties
  Accessible surface: 560.04  Positive charged surface: 293.861  Negative charged surface: 266.179  Volume: 295.75
  Hydrophobic surface: 344.211  Hydrophilic surface: 215.829
 
 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.