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


NCID-ZINC01635317

 MMsINC code: MMs02279086
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(c1ccc(cc1[N+](=O)[O-])C)c1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C14H12N2O6S/c1-9-3-5-13(11(7-9)15(17)18)23(21,22)14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3

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)=121.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -5.87773  SlogP: 2.95264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17802  Sterimol/B1: 2.41191  Sterimol/B2: 4.40855  Sterimol/B3: 5.08601
  Sterimol/B4: 6.10161  Sterimol/L: 14.315 
 
 Surface and Volume Properties
  Accessible surface: 488.247  Positive charged surface: 213.016  Negative charged surface: 275.232  Volume: 270
  Hydrophobic surface: 337.803  Hydrophilic surface: 150.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.