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


PUBCHEM-ZINC05844437

 MMsINC code: MMs03412717
Type: Ionized
Formula: C18H29O3S-
SMILES:   S(=O)(=O)([O-])c1cc(CCC)c(CCC)c(CCC)c1CCC
InChI:   InChI=1/C18H30O3S/c1-5-9-14-13-18(22(19,20)21)17(12-8-4)16(11-7-3)15(14)10-6-2/h13H,5-12H2,1-4H3,(H,19,20,21)/p-1

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)=47.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.493 g/mol  logS: -7.21046  SlogP: 4.40058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181324  Sterimol/B1: 3.68129  Sterimol/B2: 5.00437  Sterimol/B3: 5.01794
  Sterimol/B4: 7.23054  Sterimol/L: 14.186 
 
 Surface and Volume Properties
  Accessible surface: 594.768  Positive charged surface: 367.902  Negative charged surface: 226.866  Volume: 337.125
  Hydrophobic surface: 411.922  Hydrophilic surface: 182.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:  
   
Parent related molecule:


MMs03412716
PUBCHEM-ZINC05844437