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


PUBCHEM-ZINC01318771

 MMsINC code: MMs02796456
Type: Neutral
Formula: C15H22O9S
SMILES:   S(CC)C1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C15H22O9S/c1-6-25-15-13(22-9(4)18)11(20-7(2)16)12(21-8(3)17)14(24-15)23-10(5)19/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15+/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)=57.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -2.62469  SlogP: 0.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267976  Sterimol/B1: 3.88304  Sterimol/B2: 4.29327  Sterimol/B3: 5.93774
  Sterimol/B4: 8.2436  Sterimol/L: 13.7434 
 
 Surface and Volume Properties
  Accessible surface: 612.832  Positive charged surface: 388.237  Negative charged surface: 224.595  Volume: 331.375
  Hydrophobic surface: 450.552  Hydrophilic surface: 162.28
 
 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.