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


PUBCHEM-ZINC03106360

 MMsINC code: MMs02994813
Type: Neutral
Formula: C18H26O3S
SMILES:   S(OCC12C(CCCC1)CCCC2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H26O3S/c1-15-8-10-17(11-9-15)22(19,20)21-14-18-12-4-2-6-16(18)7-3-5-13-18/h8-11,16H,2-7,12-14H2,1H3/t16-,18-

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)=68.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.469 g/mol  logS: -6.07381  SlogP: 4.45092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164532  Sterimol/B1: 3.25475  Sterimol/B2: 4.04579  Sterimol/B3: 4.41689
  Sterimol/B4: 6.31767  Sterimol/L: 14.5383 
 
 Surface and Volume Properties
  Accessible surface: 531.011  Positive charged surface: 345.182  Negative charged surface: 185.829  Volume: 309.5
  Hydrophobic surface: 468.338  Hydrophilic surface: 62.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.