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


PUBCHEM-ZINC05998442

 MMsINC code: MMs03482478
Type: Neutral
Formula: C13H12ClO2PS
SMILES:   Clc1ccc(OP(=S)(OC)c2ccccc2)cc1
InChI:   InChI=1/C13H12ClO2PS/c1-15-17(18,13-5-3-2-4-6-13)16-12-9-7-11(14)8-10-12/h2-10H,1H3/t17-/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)=69.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.73 g/mol  logS: -5.12489  SlogP: 4.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148008  Sterimol/B1: 2.27321  Sterimol/B2: 3.15573  Sterimol/B3: 4.08189
  Sterimol/B4: 7.691  Sterimol/L: 12.3354 
 
 Surface and Volume Properties
  Accessible surface: 484.244  Positive charged surface: 236.725  Negative charged surface: 247.519  Volume: 260.75
  Hydrophobic surface: 422.157  Hydrophilic surface: 62.087
 
 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.