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


PUBCHEM-ZINC05138692

 MMsINC code: MMs03210685
Type: Neutral
Formula: C13H12N2O6S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1Oc1ccc(O)cc1)C
InChI:   InChI=1/C13H12N2O6S/c1-22(19,20)14-12-7-2-9(15(17)18)8-13(12)21-11-5-3-10(16)4-6-11/h2-8,14,16H,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)=82.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.313 g/mol  logS: -3.43385  SlogP: 2.4642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106499  Sterimol/B1: 2.16457  Sterimol/B2: 3.03023  Sterimol/B3: 4.68176
  Sterimol/B4: 8.1123  Sterimol/L: 14.0855 
 
 Surface and Volume Properties
  Accessible surface: 516.892  Positive charged surface: 242.629  Negative charged surface: 274.263  Volume: 263
  Hydrophobic surface: 297.11  Hydrophilic surface: 219.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.