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


IBS-ZINC04736736

 MMsINC code: MMs01890981
Type: Neutral
Formula: C21H21ClN4OS
SMILES:   Clc1ccc(cc1)-c1nc(sc1)NC(=O)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C21H21ClN4OS/c22-17-8-6-16(7-9-17)19-15-28-21(23-19)24-20(27)14-25-10-12-26(13-11-25)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,23,24,27)

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)=169.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.945 g/mol  logS: -5.95629  SlogP: 4.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020377  Sterimol/B1: 2.74054  Sterimol/B2: 3.10545  Sterimol/B3: 3.62823
  Sterimol/B4: 5.82309  Sterimol/L: 23.5812 
 
 Surface and Volume Properties
  Accessible surface: 689.738  Positive charged surface: 388.417  Negative charged surface: 301.321  Volume: 379.375
  Hydrophobic surface: 615.067  Hydrophilic surface: 74.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01890982
IBS-ZINC04736736