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


ASINEX-ZINC04967987

 MMsINC code: MMs00416853
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(CC(=O)NCC(OCC)=O)c1nc(nc2n(ncc12)-c1ccccc1)C(C)C
InChI:   InChI=1/C20H23N5O3S/c1-4-28-17(27)11-21-16(26)12-29-20-15-10-22-25(14-8-6-5-7-9-14)19(15)23-18(24-20)13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,21,26)

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)=89.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -5.68927  SlogP: 2.7103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189471  Sterimol/B1: 3.43562  Sterimol/B2: 3.80183  Sterimol/B3: 5.02848
  Sterimol/B4: 5.87731  Sterimol/L: 23.4634 
 
 Surface and Volume Properties
  Accessible surface: 729.226  Positive charged surface: 470.138  Negative charged surface: 253.203  Volume: 386.375
  Hydrophobic surface: 513.947  Hydrophilic surface: 215.279
 
 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: no related molecules available.