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


ASINEX-ZINC01355592

 MMsINC code: MMs00244110
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c(C)c(nc1NC(=O)c1ncccc1)-c1cc2CCN(c2cc1)C(=O)C(C)C
InChI:   InChI=1/C22H22N4O2S/c1-13(2)21(28)26-11-9-15-12-16(7-8-18(15)26)19-14(3)29-22(24-19)25-20(27)17-6-4-5-10-23-17/h4-8,10,12-13H,9,11H2,1-3H3,(H,24,25,27)

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)=105.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -5.12046  SlogP: 4.31089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188378  Sterimol/B1: 2.23752  Sterimol/B2: 3.26992  Sterimol/B3: 4.06037
  Sterimol/B4: 8.59759  Sterimol/L: 22.0388 
 
 Surface and Volume Properties
  Accessible surface: 685.381  Positive charged surface: 433.155  Negative charged surface: 252.226  Volume: 382.875
  Hydrophobic surface: 544.541  Hydrophilic surface: 140.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.