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


PUBCHEM-ZINC02040986

 MMsINC code: MMs02862985
Type: Neutral
Formula: C14H30O4S
SMILES:   S(OC(CC(C)C)CCC(CCCC)CC)(O)(=O)=O
InChI:   InChI=1/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14-/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)=20.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.456 g/mol  logS: -5.56059  SlogP: 3.6514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120365  Sterimol/B1: 2.9887  Sterimol/B2: 3.95988  Sterimol/B3: 4.1718
  Sterimol/B4: 8.04913  Sterimol/L: 13.6778 
 
 Surface and Volume Properties
  Accessible surface: 568.322  Positive charged surface: 388.114  Negative charged surface: 180.208  Volume: 298.125
  Hydrophobic surface: 376.118  Hydrophilic surface: 192.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02862986
PUBCHEM-ZINC02040986