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


PUBCHEM-ZINC05760907

 MMsINC code: MMs03374130
Type: Neutral
Formula: C13H21O2PS2
SMILES:   S(P(=S)(OC(C)C)OC(C)C)Cc1ccccc1
InChI:   InChI=1/C13H21O2PS2/c1-11(2)14-16(17,15-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

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)=46.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.415 g/mol  logS: -5.0452  SlogP: 5.2607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260225  Sterimol/B1: 2.38456  Sterimol/B2: 3.01145  Sterimol/B3: 5.17981
  Sterimol/B4: 9.29881  Sterimol/L: 11.5916 
 
 Surface and Volume Properties
  Accessible surface: 521.855  Positive charged surface: 311.099  Negative charged surface: 210.756  Volume: 291
  Hydrophobic surface: 375.39  Hydrophilic surface: 146.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.