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


PUBCHEM-ZINC02971496

 MMsINC code: MMs02969735
Type: Neutral
Formula: C22H20N6O3S
SMILES:   S(CC(=O)Nc1[nH]nc(c1)C)C1=Nc2c(cccc2)C(=O)N1NC(=O)Cc1ccccc1
InChI:   InChI=1/C22H20N6O3S/c1-14-11-18(26-25-14)24-20(30)13-32-22-23-17-10-6-5-9-16(17)21(31)28(22)27-19(29)12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,27,29)(H2,24,25,26,30)

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)=114.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.507 g/mol  logS: -6.30428  SlogP: 2.80719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499458  Sterimol/B1: 3.36381  Sterimol/B2: 3.87382  Sterimol/B3: 4.09315
  Sterimol/B4: 11.2793  Sterimol/L: 18.2707 
 
 Surface and Volume Properties
  Accessible surface: 745.469  Positive charged surface: 432.291  Negative charged surface: 313.179  Volume: 403
  Hydrophobic surface: 545.894  Hydrophilic surface: 199.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.