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


PUBCHEM-ZINC06068389

 MMsINC code: MMs03521289
Type: Neutral
Formula: C14H15O3PS
SMILES:   S(=O)(C)c1ccc(OP(=O)(C)c2ccccc2)cc1
InChI:   InChI=1/C14H15O3PS/c1-18(15,13-6-4-3-5-7-13)17-12-8-10-14(11-9-12)19(2)16/h3-11H,1-2H3/t18-,19-/m1/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)=64.7539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.311 g/mol  logS: -3.17293  SlogP: 1.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083448  Sterimol/B1: 2.28333  Sterimol/B2: 2.34414  Sterimol/B3: 5.31441
  Sterimol/B4: 5.53184  Sterimol/L: 16.9331 
 
 Surface and Volume Properties
  Accessible surface: 515.161  Positive charged surface: 283.524  Negative charged surface: 231.637  Volume: 268.25
  Hydrophobic surface: 417.378  Hydrophilic surface: 97.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.