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


ALFAAESAR-ZINC04802686

 MMsINC code: MMs00025019
Type: Neutral
Formula: C14H20O9S
SMILES:   SC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11+,12-,13+,14-/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)=76.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.371 g/mol  logS: -2.41333  SlogP: -0.0007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.300242  Sterimol/B1: 2.88872  Sterimol/B2: 4.44135  Sterimol/B3: 5.71246
  Sterimol/B4: 7.09758  Sterimol/L: 13.6045 
 
 Surface and Volume Properties
  Accessible surface: 590.715  Positive charged surface: 355.475  Negative charged surface: 235.24  Volume: 309.625
  Hydrophobic surface: 415.195  Hydrophilic surface: 175.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.