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


NCID-ZINC04896598

 MMsINC code: MMs02413663
Type: Neutral
Formula: C18H32O9S
SMILES:   S(OC(C(OC1OCCCC1)C1OC(OC1)(C)C)C1OC(OC1)(C)C)(=O)(=O)C
InChI:   InChI=1/C18H32O9S/c1-17(2)22-10-12(25-17)15(24-14-8-6-7-9-21-14)16(27-28(5,19)20)13-11-23-18(3,4)26-13/h12-16H,6-11H2,1-5H3/t12-,13-,14+,15+,16+/m0/s1

Download   format file 
Drug Similarity  |  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)=673.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.511 g/mol  logS: -3.16543  SlogP: 1.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207979  Sterimol/B1: 2.57548  Sterimol/B2: 3.53956  Sterimol/B3: 5.54839
  Sterimol/B4: 8.15965  Sterimol/L: 13.7526 
 
 Surface and Volume Properties
  Accessible surface: 572.137  Positive charged surface: 417.546  Negative charged surface: 154.59  Volume: 368.375
  Hydrophobic surface: 443.39  Hydrophilic surface: 128.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.