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


PUBCHEM-ZINC05862058

 MMsINC code: MMs03422290
Type: Ionized
Formula: C6H12O3PS3-
SMILES:   S(CC(=O)[O-])CSP(=S)(OCC)C
InChI:   InChI=1/C6H13O3PS3/c1-3-9-10(2,11)13-5-12-4-6(7)8/h3-5H2,1-2H3,(H,7,8)/p-1/t10-/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)=6.59201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.331 g/mol  logS: -2.99478  SlogP: 1.136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806037  Sterimol/B1: 2.57102  Sterimol/B2: 4.0674  Sterimol/B3: 4.24206
  Sterimol/B4: 5.05118  Sterimol/L: 13.2633 
 
 Surface and Volume Properties
  Accessible surface: 432.198  Positive charged surface: 208.644  Negative charged surface: 223.554  Volume: 215
  Hydrophobic surface: 191.312  Hydrophilic surface: 240.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03422289
PUBCHEM-ZINC05862058