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


ASINEX-ZINC05060812

 MMsINC code: MMs00441119
Type: Neutral
Formula: C16H24N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCC1)CC)c1ccc(OCC)cc1
InChI:   InChI=1/C16H24N2O4S/c1-3-18(13-16(19)17-11-5-6-12-17)23(20,21)15-9-7-14(8-10-15)22-4-2/h7-10H,3-6,11-13H2,1-2H3

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)=52.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.444 g/mol  logS: -2.6222  SlogP: 1.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665138  Sterimol/B1: 2.12352  Sterimol/B2: 2.52077  Sterimol/B3: 5.91636
  Sterimol/B4: 6.57125  Sterimol/L: 18.558 
 
 Surface and Volume Properties
  Accessible surface: 598.925  Positive charged surface: 408.319  Negative charged surface: 190.605  Volume: 322.625
  Hydrophobic surface: 468.906  Hydrophilic surface: 130.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.