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


PUBCHEM-ZINC04666292

 MMsINC code: MMs03150209
Type: Neutral
Formula: C20H26O4S2
SMILES:   s1cccc1C(OCCCCCCCCCCOC(=O)c1sccc1)=O
InChI:   InChI=1/C20H26O4S2/c21-19(17-11-9-15-25-17)23-13-7-5-3-1-2-4-6-8-14-24-20(22)18-12-10-16-26-18/h9-12,15-16H,1-8,13-14H2

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)=39.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.556 g/mol  logS: -6.42398  SlogP: 5.9442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600731  Sterimol/B1: 2.37445  Sterimol/B2: 2.37605  Sterimol/B3: 3.62742
  Sterimol/B4: 4.19046  Sterimol/L: 28.0901 
 
 Surface and Volume Properties
  Accessible surface: 759.947  Positive charged surface: 444.103  Negative charged surface: 315.844  Volume: 382.125
  Hydrophobic surface: 677.911  Hydrophilic surface: 82.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.