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


NCID-ZINC02510153

 MMsINC code: MMs02380222
Type: Neutral
Formula: C8H16O5S2
SMILES:   S1CCSC1C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C8H16O5S2/c9-3-4(10)5(11)6(12)7(13)8-14-1-2-15-8/h4-13H,1-3H2/t4-,5-,6+,7-/m1/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)=95.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.343 g/mol  logS: -0.59117  SlogP: -1.7716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849935  Sterimol/B1: 2.14967  Sterimol/B2: 2.9291  Sterimol/B3: 3.68667
  Sterimol/B4: 4.68331  Sterimol/L: 14.4485 
 
 Surface and Volume Properties
  Accessible surface: 432.226  Positive charged surface: 299.584  Negative charged surface: 132.642  Volume: 215.5
  Hydrophobic surface: 205.989  Hydrophilic surface: 226.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.