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


PUBCHEM-ZINC02047568

 MMsINC code: MMs02865452
Type: Neutral
Formula: C9H9O6PS
SMILES:   SC(=O)c1cc(cc(C=O)c1OP(O)(O)=O)C
InChI:   InChI=1/C9H9O6PS/c1-5-2-6(4-10)8(15-16(12,13)14)7(3-5)9(11)17/h2-4H,1H3,(H,11,17)(H2,12,13,14)

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)=-7.44479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.205 g/mol  logS: -2.70702  SlogP: 0.27882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648901  Sterimol/B1: 2.75435  Sterimol/B2: 3.09081  Sterimol/B3: 5.05308
  Sterimol/B4: 6.48858  Sterimol/L: 12.0085 
 
 Surface and Volume Properties
  Accessible surface: 424.386  Positive charged surface: 198.101  Negative charged surface: 226.285  Volume: 212
  Hydrophobic surface: 177.259  Hydrophilic surface: 247.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.