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


ENAMINE-ZINC06623302

 MMsINC code: MMs01686958
Type: Neutral
Formula: C18H22N2O6S
SMILES:   S(=O)(=O)(Nc1cc(OCCC)c(OCCC)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H22N2O6S/c1-3-11-25-17-10-5-14(13-18(17)26-12-4-2)19-27(23,24)16-8-6-15(7-9-16)20(21)22/h5-10,13,19H,3-4,11-12H2,1-2H3

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)=81.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.448 g/mol  logS: -4.99567  SlogP: 3.9732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23823  Sterimol/B1: 2.25259  Sterimol/B2: 5.03445  Sterimol/B3: 5.95491
  Sterimol/B4: 10.557  Sterimol/L: 15.7172 
 
 Surface and Volume Properties
  Accessible surface: 668.616  Positive charged surface: 384.794  Negative charged surface: 283.822  Volume: 351.75
  Hydrophobic surface: 451.45  Hydrophilic surface: 217.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.