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


NCID-ZINC01561921

 MMsINC code: MMs02224012
Type: Neutral
Formula: C11H9NO4S
SMILES:   s1c2c(cccc2)c(CC(OC)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C11H9NO4S/c1-16-10(13)6-8-7-4-2-3-5-9(7)17-11(8)12(14)15/h2-5H,6H2,1H3

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)=61.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.262 g/mol  logS: -4.43  SlogP: 2.52497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0905937  Sterimol/B1: 2.22803  Sterimol/B2: 2.79054  Sterimol/B3: 3.96929
  Sterimol/B4: 7.51784  Sterimol/L: 12.6084 
 
 Surface and Volume Properties
  Accessible surface: 430.338  Positive charged surface: 219.39  Negative charged surface: 207.241  Volume: 211
  Hydrophobic surface: 327.667  Hydrophilic surface: 102.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.