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


CHEMSTAR-ZINC02810242

 MMsINC code: MMs01082475
Type: Ionized
Formula: C5H11O5S3-
SMILES:   S(=O)(=O)(CCC)CCSS(=O)(=O)[O-]
InChI:   InChI=1/C5H12O5S3/c1-2-4-12(6,7)5-3-11-13(8,9)10/h2-5H2,1H3,(H,8,9,10)/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)=-12.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.336 g/mol  logS: -1.42656  SlogP: 0.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688881  Sterimol/B1: 2.97846  Sterimol/B2: 3.07054  Sterimol/B3: 3.37131
  Sterimol/B4: 4.79386  Sterimol/L: 13.8555 
 
 Surface and Volume Properties
  Accessible surface: 409.606  Positive charged surface: 175.083  Negative charged surface: 234.523  Volume: 183.5
  Hydrophobic surface: 175.824  Hydrophilic surface: 233.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01082474
CHEMSTAR-ZINC02810242