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


ASINEX-ZINC01363960

 MMsINC code: MMs00247813
Type: Neutral
Formula: C21H28N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC=1CCCCC=1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H28N6O3S/c28-21(22-13-12-17-5-2-1-3-6-17)18-7-4-14-26(15-18)31(29,30)20-10-8-19(9-11-20)27-16-23-24-25-27/h5,8-11,16,18H,1-4,6-7,12-15H2,(H,22,28)/t18-/m0/s1

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)=52.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.56 g/mol  logS: -3.41567  SlogP: 2.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404498  Sterimol/B1: 3.76303  Sterimol/B2: 3.9672  Sterimol/B3: 4.53868
  Sterimol/B4: 7.42685  Sterimol/L: 21.9847 
 
 Surface and Volume Properties
  Accessible surface: 727.444  Positive charged surface: 443.497  Negative charged surface: 250.598  Volume: 411.625
  Hydrophobic surface: 574.496  Hydrophilic surface: 152.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.