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


PUBCHEM-ZINC00967385

 MMsINC code: MMs02746017
Type: Ionized
Formula: C7H13O2S-
SMILES:   S(C(CCC)C(=O)[O-])CC
InChI:   InChI=1/C7H14O2S/c1-3-5-6(7(8)9)10-4-2/h6H,3-5H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1

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)=24.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: -2.21012  SlogP: 0.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773755  Sterimol/B1: 2.80858  Sterimol/B2: 2.83345  Sterimol/B3: 2.94215
  Sterimol/B4: 5.41681  Sterimol/L: 11.7093 
 
 Surface and Volume Properties
  Accessible surface: 368.724  Positive charged surface: 230.928  Negative charged surface: 137.796  Volume: 163.125
  Hydrophobic surface: 225.772  Hydrophilic surface: 142.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02746016
PUBCHEM-ZINC00967385