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


PUBCHEM-ZINC02060362

 MMsINC code: MMs02867663
Type: Neutral
Formula: C22H21ClN2O2S
SMILES:   Clc1ccc(NC(=O)c2c(csc2NC(=O)c2ccccc2)CC(C)C)cc1
InChI:   InChI=1/C22H21ClN2O2S/c1-14(2)12-16-13-28-22(25-20(26)15-6-4-3-5-7-15)19(16)21(27)24-18-10-8-17(23)9-11-18/h3-11,13-14H,12H2,1-2H3,(H,24,27)(H,25,26)

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)=102.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.941 g/mol  logS: -7.73029  SlogP: 6.10457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652596  Sterimol/B1: 2.44392  Sterimol/B2: 3.03888  Sterimol/B3: 4.91773
  Sterimol/B4: 11.4882  Sterimol/L: 16.2886 
 
 Surface and Volume Properties
  Accessible surface: 665.643  Positive charged surface: 329.927  Negative charged surface: 335.716  Volume: 381.625
  Hydrophobic surface: 567.7  Hydrophilic surface: 97.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.