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


ASINEX-ZINC02853385

 MMsINC code: MMs00279379
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)NCc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C20H24N2O6S/c1-3-14(2)22-29(24,25)17-7-5-16(6-8-17)26-12-20(23)21-11-15-4-9-18-19(10-15)28-13-27-18/h4-10,14,22H,3,11-13H2,1-2H3,(H,21,23)/t14-/m0/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)=54.0602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -4.025  SlogP: 2.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577803  Sterimol/B1: 2.55609  Sterimol/B2: 4.32915  Sterimol/B3: 5.64458
  Sterimol/B4: 6.74511  Sterimol/L: 20.7593 
 
 Surface and Volume Properties
  Accessible surface: 694.683  Positive charged surface: 438.923  Negative charged surface: 255.761  Volume: 378.25
  Hydrophobic surface: 462.672  Hydrophilic surface: 232.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.