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


PUBCHEM-ZINC05648501

 MMsINC code: MMs03334993
Type: Neutral
Formula: C10H15OPS2
SMILES:   S(P(=S)(Oc1ccccc1)C)CCC
InChI:   InChI=1/C10H15OPS2/c1-3-9-14-12(2,13)11-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/t12-/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)=48.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.335 g/mol  logS: -3.94496  SlogP: 4.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665648  Sterimol/B1: 2.3233  Sterimol/B2: 3.44514  Sterimol/B3: 4.68938
  Sterimol/B4: 4.8913  Sterimol/L: 14.0842 
 
 Surface and Volume Properties
  Accessible surface: 445.381  Positive charged surface: 242.274  Negative charged surface: 203.107  Volume: 230.125
  Hydrophobic surface: 317.365  Hydrophilic surface: 128.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.