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


PUBCHEM-ZINC03634843

 MMsINC code: MMs03029129
Type: Neutral
Formula: C12H19O6PS
SMILES:   S(=O)(=O)(C)c1ccc(OP(OCC)(OCC)=O)cc1C
InChI:   InChI=1/C12H19O6PS/c1-5-16-19(13,17-6-2)18-11-7-8-12(10(3)9-11)20(4,14)15/h7-9H,5-6H2,1-4H3

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)=44.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.318 g/mol  logS: -2.5236  SlogP: 1.88822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485475  Sterimol/B1: 2.34382  Sterimol/B2: 2.98345  Sterimol/B3: 3.45617
  Sterimol/B4: 7.71153  Sterimol/L: 16.4332 
 
 Surface and Volume Properties
  Accessible surface: 530.434  Positive charged surface: 294.467  Negative charged surface: 235.967  Volume: 279.5
  Hydrophobic surface: 368.397  Hydrophilic surface: 162.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.