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


IBS-ZINC02420328

 MMsINC code: MMs01858240
Type: Neutral
Formula: C23H21ClN4O2S
SMILES:   Clc1ccccc1CNc1nc2c(nc1NS(=O)(=O)c1cc(ccc1C)C)cccc2
InChI:   InChI=1/C23H21ClN4O2S/c1-15-11-12-16(2)21(13-15)31(29,30)28-23-22(25-14-17-7-3-4-8-18(17)24)26-19-9-5-6-10-20(19)27-23/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)

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)=94.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.966 g/mol  logS: -5.90148  SlogP: 5.57934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931155  Sterimol/B1: 3.93882  Sterimol/B2: 4.69859  Sterimol/B3: 5.14668
  Sterimol/B4: 8.2848  Sterimol/L: 17.1047 
 
 Surface and Volume Properties
  Accessible surface: 679.543  Positive charged surface: 353.219  Negative charged surface: 326.324  Volume: 406.5
  Hydrophobic surface: 571.855  Hydrophilic surface: 107.688
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.