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


ASINEX-ZINC00791219

 MMsINC code: MMs00164932
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C21H22N4O3S/c1-14-17-20(29-18(14)19(27)23-15-8-4-2-5-9-15)22-13-25(21(17)28)12-16(26)24-10-6-3-7-11-24/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,23,27)

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)=74.2432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.05086  SlogP: 3.43692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292082  Sterimol/B1: 2.64013  Sterimol/B2: 3.04892  Sterimol/B3: 4.78323
  Sterimol/B4: 6.25431  Sterimol/L: 21.1794 
 
 Surface and Volume Properties
  Accessible surface: 669.047  Positive charged surface: 420.987  Negative charged surface: 248.06  Volume: 374.5
  Hydrophobic surface: 549.839  Hydrophilic surface: 119.208
 
 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.