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


PUBCHEM-ZINC00197911

 MMsINC code: MMs02638477
Type: Neutral
Formula: C8H8NO2PS
SMILES:   s1c2c(nc1P(O)(=O)C)cccc2
InChI:   InChI=1/C8H8NO2PS/c1-12(10,11)8-9-6-4-2-3-5-7(6)13-8/h2-5H,1H3,(H,10,11)

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)=30.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.197 g/mol  logS: -2.12235  SlogP: 0.7516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288027  Sterimol/B1: 2.51391  Sterimol/B2: 3.00884  Sterimol/B3: 3.72503
  Sterimol/B4: 4.88819  Sterimol/L: 12.4052 
 
 Surface and Volume Properties
  Accessible surface: 387.374  Positive charged surface: 190.125  Negative charged surface: 197.249  Volume: 178.25
  Hydrophobic surface: 259.347  Hydrophilic surface: 128.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.