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


NCID-ZINC05607496

 MMsINC code: MMs02480038
Type: Neutral
Formula: C14H22O11S
SMILES:   S(OC1C(OC(=O)C)C(OC(=O)C)C(OC1COC(=O)C)OC)(=O)(=O)C
InChI:   InChI=1/C14H22O11S/c1-7(15)21-6-10-11(25-26(5,18)19)12(22-8(2)16)13(23-9(3)17)14(20-4)24-10/h10-14H,6H2,1-5H3/t10-,11+,12+,13+,14-/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)=73.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.385 g/mol  logS: -1.51771  SlogP: -0.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22778  Sterimol/B1: 4.38912  Sterimol/B2: 4.59337  Sterimol/B3: 4.8838
  Sterimol/B4: 7.07239  Sterimol/L: 15.2969 
 
 Surface and Volume Properties
  Accessible surface: 610.93  Positive charged surface: 385.557  Negative charged surface: 225.373  Volume: 328.25
  Hydrophobic surface: 446.545  Hydrophilic surface: 164.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.