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


PUBCHEM-ZINC05840699

 MMsINC code: MMs03410617
Type: Neutral
Formula: C11H17O2PS2
SMILES:   S(CCOP(=S)(OCC)c1ccccc1)C
InChI:   InChI=1/C11H17O2PS2/c1-3-12-14(15,13-9-10-16-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3/t14-/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)=39.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.361 g/mol  logS: -4.00761  SlogP: 3.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101992  Sterimol/B1: 2.39285  Sterimol/B2: 2.78013  Sterimol/B3: 5.62751
  Sterimol/B4: 8.93111  Sterimol/L: 14.5361 
 
 Surface and Volume Properties
  Accessible surface: 524.73  Positive charged surface: 296.418  Negative charged surface: 228.312  Volume: 256.875
  Hydrophobic surface: 396.433  Hydrophilic surface: 128.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.