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


IBS-ZINC02241002

 MMsINC code: MMs01813218
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S1CC(=O)N=C1NC(=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N4O2S/c27-19(23-22-24-20(28)16-29-22)15-25-11-13-26(14-12-25)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,23,24,27,28)

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)=120.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -5.3096  SlogP: 2.2347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713966  Sterimol/B1: 2.46113  Sterimol/B2: 3.36422  Sterimol/B3: 4.76455
  Sterimol/B4: 8.70919  Sterimol/L: 18.6363 
 
 Surface and Volume Properties
  Accessible surface: 684.299  Positive charged surface: 432.727  Negative charged surface: 251.571  Volume: 386
  Hydrophobic surface: 514.059  Hydrophilic surface: 170.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01813219
IBS-ZINC02241002