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


ASINEX-ZINC02359670

 MMsINC code: MMs00270143
Type: Neutral
Formula: C20H21N5O3S
SMILES:   s1c(C(OCC)=O)c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccccc1C)C
InChI:   InChI=1/C20H21N5O3S/c1-5-28-18(27)16-13(4)23-20(29-16)25-19-21-10-14(12(3)22-19)17(26)24-15-9-7-6-8-11(15)2/h6-10H,5H2,1-4H3,(H,24,26)(H,21,22,23,25)

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)=84.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -5.60027  SlogP: 4.03096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178999  Sterimol/B1: 2.37472  Sterimol/B2: 2.44188  Sterimol/B3: 3.79803
  Sterimol/B4: 10.7336  Sterimol/L: 18.4697 
 
 Surface and Volume Properties
  Accessible surface: 703.362  Positive charged surface: 464.231  Negative charged surface: 239.131  Volume: 374.875
  Hydrophobic surface: 552.033  Hydrophilic surface: 151.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.