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


PUBCHEM-ZINC05260149

 MMsINC code: MMs03228597
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1N)c1ccc(cc1)C
InChI:   InChI=1/C13H13N3O4S/c1-9-2-5-11(6-3-9)21(19,20)15-13-8-10(16(17)18)4-7-12(13)14/h2-8,15H,14H2,1H3

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)=73.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -4.03175  SlogP: 2.28622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268397  Sterimol/B1: 3.10805  Sterimol/B2: 4.06034  Sterimol/B3: 5.84719
  Sterimol/B4: 5.86839  Sterimol/L: 12.021 
 
 Surface and Volume Properties
  Accessible surface: 489.918  Positive charged surface: 229.825  Negative charged surface: 260.092  Volume: 257.625
  Hydrophobic surface: 284.375  Hydrophilic surface: 205.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.