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


IBS-ZINC02427754

 MMsINC code: MMs01860707
Type: Neutral
Formula: C22H19ClN4O2S
SMILES:   Clc1ccccc1CNc1nc2c(nc1NS(=O)(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H19ClN4O2S/c1-15-10-12-17(13-11-15)30(28,29)27-22-21(24-14-16-6-2-3-7-18(16)23)25-19-8-4-5-9-20(19)26-22/h2-13H,14H2,1H3,(H,24,25)(H,26,27)

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)=87.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.939 g/mol  logS: -5.74101  SlogP: 5.27092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117747  Sterimol/B1: 2.27802  Sterimol/B2: 3.16383  Sterimol/B3: 6.75609
  Sterimol/B4: 9.73116  Sterimol/L: 16.9196 
 
 Surface and Volume Properties
  Accessible surface: 682.829  Positive charged surface: 342.152  Negative charged surface: 340.677  Volume: 389.25
  Hydrophobic surface: 566.696  Hydrophilic surface: 116.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.