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


PUBCHEM-ZINC00056788

 MMsINC code: MMs02630727
Type: Neutral
Formula: C8H9NO5S
SMILES:   S(=O)(=O)(CCO)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2

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)=40.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -2.11326  SlogP: 0.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769084  Sterimol/B1: 2.4673  Sterimol/B2: 2.82566  Sterimol/B3: 3.90216
  Sterimol/B4: 6.46138  Sterimol/L: 13.0699 
 
 Surface and Volume Properties
  Accessible surface: 401.245  Positive charged surface: 181.643  Negative charged surface: 219.603  Volume: 182.75
  Hydrophobic surface: 209.565  Hydrophilic surface: 191.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.