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


PUBCHEM-ZINC05998447

 MMsINC code: MMs03482481
Type: Neutral
Formula: C13H11Cl2O2PS
SMILES:   Clc1cc(Cl)ccc1OP(=S)(OC)c1ccccc1
InChI:   InChI=1/C13H11Cl2O2PS/c1-16-18(19,11-5-3-2-4-6-11)17-13-8-7-10(14)9-12(13)15/h2-9H,1H3/t18-/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)=71.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.175 g/mol  logS: -5.85918  SlogP: 4.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13608  Sterimol/B1: 2.32699  Sterimol/B2: 3.36671  Sterimol/B3: 4.06495
  Sterimol/B4: 7.71274  Sterimol/L: 12.1828 
 
 Surface and Volume Properties
  Accessible surface: 500.88  Positive charged surface: 215.304  Negative charged surface: 285.576  Volume: 275.125
  Hydrophobic surface: 444.482  Hydrophilic surface: 56.398
 
 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.