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


PUBCHEM-ZINC01851464

 MMsINC code: MMs02825830
Type: Neutral
Formula: C14H20O4S
SMILES:   S(OC1CCC(OC)CC1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H20O4S/c1-11-3-9-14(10-4-11)19(15,16)18-13-7-5-12(17-2)6-8-13/h3-4,9-10,12-13H,5-8H2,1-2H3/t12-,13+

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)=58.1228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.376 g/mol  logS: -3.35261  SlogP: 2.65792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137331  Sterimol/B1: 3.10331  Sterimol/B2: 3.20785  Sterimol/B3: 4.43731
  Sterimol/B4: 7.02717  Sterimol/L: 13.3837 
 
 Surface and Volume Properties
  Accessible surface: 498.611  Positive charged surface: 327.229  Negative charged surface: 171.382  Volume: 262.375
  Hydrophobic surface: 423.093  Hydrophilic surface: 75.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.