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


NCID-ZINC05023574

 MMsINC code: MMs02429267
Type: Neutral
Formula: C9H16O4S
SMILES:   S(CC1OC2OC(OC2C1O)(C)C)C
InChI:   InChI=1/C9H16O4S/c1-9(2)12-7-6(10)5(4-14-3)11-8(7)13-9/h5-8,10H,4H2,1-3H3/t5-,6+,7+,8+/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)=69.6576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.289 g/mol  logS: -1.69659  SlogP: 0.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143894  Sterimol/B1: 2.23386  Sterimol/B2: 3.5663  Sterimol/B3: 3.56734
  Sterimol/B4: 6.39567  Sterimol/L: 12.0855 
 
 Surface and Volume Properties
  Accessible surface: 411.816  Positive charged surface: 278.602  Negative charged surface: 133.215  Volume: 202.125
  Hydrophobic surface: 264.141  Hydrophilic surface: 147.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.