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


PUBCHEM-ZINC01847854

 MMsINC code: MMs02824681
Type: Neutral
Formula: C8H12NO6PS
SMILES:   S(=O)(=O)(N)c1ccc(OP(OC)(OC)=O)cc1
InChI:   InChI=1/C8H12NO6PS/c1-13-16(10,14-2)15-7-3-5-8(6-4-7)17(9,11)12/h3-6H,1-2H3,(H2,9,11,12)

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)=2.73534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.225 g/mol  logS: -1.79463  SlogP: 0.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439519  Sterimol/B1: 2.96  Sterimol/B2: 3.07305  Sterimol/B3: 3.19028
  Sterimol/B4: 5.41716  Sterimol/L: 14.8546 
 
 Surface and Volume Properties
  Accessible surface: 456.679  Positive charged surface: 273.692  Negative charged surface: 182.987  Volume: 219.875
  Hydrophobic surface: 269.015  Hydrophilic surface: 187.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02824682
PUBCHEM-ZINC01847854