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


PUBCHEM-ZINC03608634

 MMsINC code: MMs03021003
Type: Neutral
Formula: C6H15O2PS2
SMILES:   S(CC)CSP(OCC)(=O)C
InChI:   InChI=1/C6H15O2PS2/c1-4-8-9(3,7)11-6-10-5-2/h4-6H2,1-3H3/t9-/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)=-5.47738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.29 g/mol  logS: -1.81242  SlogP: 2.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943013  Sterimol/B1: 2.51865  Sterimol/B2: 2.8924  Sterimol/B3: 4.48462
  Sterimol/B4: 4.83757  Sterimol/L: 13.4466 
 
 Surface and Volume Properties
  Accessible surface: 423.025  Positive charged surface: 269.731  Negative charged surface: 153.294  Volume: 196
  Hydrophobic surface: 256.86  Hydrophilic surface: 166.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.