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


ASINEX-ZINC00654165

 MMsINC code: MMs00145999
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)c1cc(OC)c(OC)cc1)c1ccccc1
InChI:   InChI=1/C20H24N2O6S/c1-26-18-9-8-16(14-19(18)27-2)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)=138.843 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: 0.0918538  Sterimol/B1: 3.37065  Sterimol/B2: 3.73086  Sterimol/B3: 4.23124
  Sterimol/B4: 10.568  Sterimol/L: 15.3414 
 
 Surface and Volume Properties
  Accessible surface: 651.579  Positive charged surface: 461.256  Negative charged surface: 190.322  Volume: 378.875
  Hydrophobic surface: 554.752  Hydrophilic surface: 96.827
 
 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.