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


ASINEX-ZINC00807186

 MMsINC code: MMs00173315
Type: Neutral
Formula: C17H26N2O5S
SMILES:   S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C17H26N2O5S/c1-3-13(2)19-25(21,22)16-8-6-14(7-9-16)24-12-17(20)18-11-15-5-4-10-23-15/h6-9,13,15,19H,3-5,10-12H2,1-2H3,(H,18,20)/t13-,15-/m1/s1

Download   format file 
Drug Similarity  |  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)=44.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.47 g/mol  logS: -2.99702  SlogP: 1.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373731  Sterimol/B1: 2.39032  Sterimol/B2: 3.74974  Sterimol/B3: 4.23936
  Sterimol/B4: 6.72572  Sterimol/L: 21.0097 
 
 Surface and Volume Properties
  Accessible surface: 653.731  Positive charged surface: 445.243  Negative charged surface: 208.489  Volume: 346.625
  Hydrophobic surface: 476.617  Hydrophilic surface: 177.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.