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


ASINEX-ZINC00792898

 MMsINC code: MMs00165508
Type: Neutral
Formula: C23H30N2O6S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC1OCCC1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H30N2O6S/c1-29-21-11-10-20(15-22(21)30-2)32(27,28)25(13-12-18-7-4-3-5-8-18)17-23(26)24-16-19-9-6-14-31-19/h3-5,7-8,10-11,15,19H,6,9,12-14,16-17H2,1-2H3,(H,24,26)/t19-/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)=102.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.567 g/mol  logS: -4.09616  SlogP: 2.23237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130449  Sterimol/B1: 2.28356  Sterimol/B2: 3.16569  Sterimol/B3: 6.09295
  Sterimol/B4: 12.3591  Sterimol/L: 17.273 
 
 Surface and Volume Properties
  Accessible surface: 766.538  Positive charged surface: 551.578  Negative charged surface: 214.961  Volume: 434
  Hydrophobic surface: 659.933  Hydrophilic surface: 106.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.