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


NCID-ZINC01593167

 MMsINC code: MMs02247499
Type: Neutral
Formula: C13H9NO6S
SMILES:   S(=O)(=O)(c1cc(ccc1)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9NO6S/c15-13(16)9-2-1-3-12(8-9)21(19,20)11-6-4-10(5-7-11)14(17)18/h1-8H,(H,15,16)

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)=72.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.282 g/mol  logS: -4.10906  SlogP: 2.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12942  Sterimol/B1: 2.46893  Sterimol/B2: 2.78668  Sterimol/B3: 5.58643
  Sterimol/B4: 6.16004  Sterimol/L: 14.1807 
 
 Surface and Volume Properties
  Accessible surface: 480.53  Positive charged surface: 182.444  Negative charged surface: 298.086  Volume: 245.625
  Hydrophobic surface: 245.872  Hydrophilic surface: 234.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02247500
NCID-ZINC01593167