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


PUBCHEM-ZINC05998444

 MMsINC code: MMs03482479
Type: Neutral
Formula: C14H15O4PS2
SMILES:   S(=O)(=O)(C)c1ccc(OP(=S)(OC)c2ccccc2)cc1
InChI:   InChI=1/C14H15O4PS2/c1-17-19(20,13-6-4-3-5-7-13)18-12-8-10-14(11-9-12)21(2,15)16/h3-11H,1-2H3/t19-/m0/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)=82.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.376 g/mol  logS: -4.53129  SlogP: 2.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926466  Sterimol/B1: 2.19194  Sterimol/B2: 3.22728  Sterimol/B3: 4.06229
  Sterimol/B4: 7.6609  Sterimol/L: 14.6006 
 
 Surface and Volume Properties
  Accessible surface: 537.443  Positive charged surface: 280.87  Negative charged surface: 256.573  Volume: 292.375
  Hydrophobic surface: 409.289  Hydrophilic surface: 128.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.