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


ASINEX-ZINC01345735

 MMsINC code: MMs00241662
Type: Neutral
Formula: C21H24N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(C)c(-n2nnnc2)cc1)Cc1ccccc1
InChI:   InChI=1/C21H24N6O3S/c1-16-13-19(7-8-20(16)27-15-22-24-25-27)23-21(28)18-9-11-26(12-10-18)31(29,30)14-17-5-3-2-4-6-17/h2-8,13,15,18H,9-12,14H2,1H3,(H,23,28)

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)=101.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.528 g/mol  logS: -3.37669  SlogP: 2.41762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243716  Sterimol/B1: 2.30386  Sterimol/B2: 3.15547  Sterimol/B3: 3.74012
  Sterimol/B4: 6.37706  Sterimol/L: 23.4115 
 
 Surface and Volume Properties
  Accessible surface: 706.245  Positive charged surface: 410.075  Negative charged surface: 263.092  Volume: 398.625
  Hydrophobic surface: 585.586  Hydrophilic surface: 120.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.