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


PUBCHEM-ZINC05987741

 MMsINC code: MMs03479063
Type: Neutral
Formula: C20H18ClNO3S
SMILES:   Clc1ccc(SCc2ccc(cc2)C(OCc2c(noc2C)C)=O)cc1
InChI:   InChI=1/C20H18ClNO3S/c1-13-19(14(2)25-22-13)11-24-20(23)16-5-3-15(4-6-16)12-26-18-9-7-17(21)8-10-18/h3-10H,11-12H2,1-2H3

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)=78.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.887 g/mol  logS: -6.33123  SlogP: 6.12694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552744  Sterimol/B1: 2.30025  Sterimol/B2: 3.85651  Sterimol/B3: 4.45624
  Sterimol/B4: 6.8465  Sterimol/L: 20.5921 
 
 Surface and Volume Properties
  Accessible surface: 662.862  Positive charged surface: 317.978  Negative charged surface: 344.884  Volume: 355
  Hydrophobic surface: 563.089  Hydrophilic surface: 99.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.