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


ASINEX-ZINC00704888

 MMsINC code: MMs00149254
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)c1cc(OC)ccc1OC)c1ccccc1
InChI:   InChI=1/C20H24N2O6S/c1-26-16-8-9-19(27-2)18(14-16)22(15-20(23)21-10-12-28-13-11-21)29(24,25)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3

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)=130.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -3.58112  SlogP: 1.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191795  Sterimol/B1: 2.23549  Sterimol/B2: 3.26644  Sterimol/B3: 6.76927
  Sterimol/B4: 9.65986  Sterimol/L: 15.0711 
 
 Surface and Volume Properties
  Accessible surface: 655.861  Positive charged surface: 480.623  Negative charged surface: 175.238  Volume: 379.375
  Hydrophobic surface: 576.493  Hydrophilic surface: 79.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.