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


PUBCHEM-ZINC06932852

 MMsINC code: MMs03906270
Type: Neutral
Formula: C7H14O3S
SMILES:   S(C)C1C(OC(O)CC1O)C
InChI:   InChI=1/C7H14O3S/c1-4-7(11-2)5(8)3-6(9)10-4/h4-9H,3H2,1-2H3/t4-,5+,6+,7-/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)=29.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.252 g/mol  logS: -0.87853  SlogP: 0.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208227  Sterimol/B1: 2.13699  Sterimol/B2: 3.21342  Sterimol/B3: 3.30532
  Sterimol/B4: 6.61034  Sterimol/L: 10.3207 
 
 Surface and Volume Properties
  Accessible surface: 356.626  Positive charged surface: 246.469  Negative charged surface: 110.157  Volume: 165.125
  Hydrophobic surface: 219.252  Hydrophilic surface: 137.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.