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


PUBCHEM-ZINC05998437

 MMsINC code: MMs03482474
Type: Neutral
Formula: C13H10Cl3O2PS
SMILES:   Clc1c(Cl)c(Cl)ccc1OP(=S)(OC)c1ccccc1
InChI:   InChI=1/C13H10Cl3O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-11-8-7-10(14)12(15)13(11)16/h2-8H,1H3/t19-/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)=80.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.62 g/mol  logS: -6.59347  SlogP: 5.307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133689  Sterimol/B1: 2.33441  Sterimol/B2: 3.36189  Sterimol/B3: 4.04929
  Sterimol/B4: 7.69997  Sterimol/L: 12.4371 
 
 Surface and Volume Properties
  Accessible surface: 517.357  Positive charged surface: 202.163  Negative charged surface: 315.194  Volume: 289.375
  Hydrophobic surface: 461.816  Hydrophilic surface: 55.541
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.