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


NCID-ZINC04802840

 MMsINC code: MMs02407731
Type: Neutral
Formula: C16H24O9S
SMILES:   S(CC)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H24O9S/c1-6-26-16-15(24-11(5)20)14(23-10(4)19)13(22-9(3)18)12(25-16)7-21-8(2)17/h12-16H,6-7H2,1-5H3/t12-,13+,14+,15+,16-/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)=82.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -2.74396  SlogP: 0.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355291  Sterimol/B1: 3.46306  Sterimol/B2: 4.29889  Sterimol/B3: 6.69619
  Sterimol/B4: 8.06403  Sterimol/L: 14.1827 
 
 Surface and Volume Properties
  Accessible surface: 644.083  Positive charged surface: 409.591  Negative charged surface: 234.492  Volume: 347.5
  Hydrophobic surface: 473.506  Hydrophilic surface: 170.577
 
 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.