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


PUBCHEM-ZINC01529363

 MMsINC code: MMs02812872
Type: Ionized
Formula: C8H15O2S2-
SMILES:   SC(CCCCC(=O)[O-])CCS
InChI:   InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/t7-/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)=11.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.338 g/mol  logS: -2.51275  SlogP: 0.915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0663749  Sterimol/B1: 2.93058  Sterimol/B2: 3.48882  Sterimol/B3: 3.71029
  Sterimol/B4: 3.94939  Sterimol/L: 15.3388 
 
 Surface and Volume Properties
  Accessible surface: 435.353  Positive charged surface: 244.828  Negative charged surface: 190.525  Volume: 197.5
  Hydrophobic surface: 232.633  Hydrophilic surface: 202.72
 
 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:


MMs02812871
PUBCHEM-ZINC01529363