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


PUBCHEM-ZINC03159370

 MMsINC code: MMs03003013
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S(=O)(=O)(NCCCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H16N2O4S/c1-2-3-4-9-12-18(16,17)11-7-5-10(6-8-11)13(14)15/h5-8,12H,2-4,9H2,1H3

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)=20.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -3.57251  SlogP: 2.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757688  Sterimol/B1: 3.22652  Sterimol/B2: 3.41823  Sterimol/B3: 4.00646
  Sterimol/B4: 6.78142  Sterimol/L: 15.5254 
 
 Surface and Volume Properties
  Accessible surface: 495.872  Positive charged surface: 265.281  Negative charged surface: 230.591  Volume: 243.125
  Hydrophobic surface: 308.684  Hydrophilic surface: 187.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.