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


PUBCHEM-ZINC02728016

 MMsINC code: MMs02912636
Type: Neutral
Formula: C11H16N2O5S
SMILES:   S(=O)(=O)(NCCCOCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H16N2O5S/c1-2-18-9-5-8-12-19(16,17)11-7-4-3-6-10(11)13(14)15/h3-4,6-7,12H,2,5,8-9H2,1H3

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)=33.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -2.68471  SlogP: 1.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104848  Sterimol/B1: 3.87521  Sterimol/B2: 4.05916  Sterimol/B3: 4.73849
  Sterimol/B4: 5.05274  Sterimol/L: 15.0862 
 
 Surface and Volume Properties
  Accessible surface: 507.761  Positive charged surface: 295.891  Negative charged surface: 211.87  Volume: 247.375
  Hydrophobic surface: 348.723  Hydrophilic surface: 159.038
 
 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.