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


PUBCHEM-ZINC02040728

 MMsINC code: MMs02862821
Type: Neutral
Formula: C9H18O5S
SMILES:   S(C(C)C)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/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)=66.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.304 g/mol  logS: -0.59889  SlogP: -1.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943289  Sterimol/B1: 2.96756  Sterimol/B2: 3.23633  Sterimol/B3: 4.11731
  Sterimol/B4: 6.28345  Sterimol/L: 11.7265 
 
 Surface and Volume Properties
  Accessible surface: 432.542  Positive charged surface: 323.047  Negative charged surface: 109.495  Volume: 214.5
  Hydrophobic surface: 213.892  Hydrophilic surface: 218.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.