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


ASINEX-ZINC06680862

 MMsINC code: MMs00444564
Type: Neutral
Formula: C14H20N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1OCCC1
InChI:   InChI=1/C14H20N2O5S2/c17-14(15-9-11-2-1-5-21-11)13-8-12(10-22-13)23(18,19)16-3-6-20-7-4-16/h8,10-11H,1-7,9H2,(H,15,17)/t11-/m0/s1

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)=52.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.455 g/mol  logS: -2.23774  SlogP: 0.6778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548247  Sterimol/B1: 2.80092  Sterimol/B2: 3.49679  Sterimol/B3: 4.59338
  Sterimol/B4: 5.07563  Sterimol/L: 18.1363 
 
 Surface and Volume Properties
  Accessible surface: 586.098  Positive charged surface: 392.711  Negative charged surface: 193.387  Volume: 308
  Hydrophobic surface: 462.247  Hydrophilic surface: 123.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.