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


CHEMSTAR-ZINC02371973

 MMsINC code: MMs01081170
Type: Neutral
Formula: C5H12O5S3
SMILES:   S(=O)(=O)(C(C)C)CCSS(O)(=O)=O
InChI:   InChI=1/C5H12O5S3/c1-5(2)12(6,7)4-3-11-13(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)

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)=-10.6751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.344 g/mol  logS: -1.48048  SlogP: -0.2201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106774  Sterimol/B1: 3.16452  Sterimol/B2: 3.52248  Sterimol/B3: 3.71607
  Sterimol/B4: 4.19465  Sterimol/L: 12.2749 
 
 Surface and Volume Properties
  Accessible surface: 399.217  Positive charged surface: 186.716  Negative charged surface: 212.501  Volume: 186
  Hydrophobic surface: 150.313  Hydrophilic surface: 248.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01081171
CHEMSTAR-ZINC02371973