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


ASINEX-ZINC00920435

 MMsINC code: MMs00220795
Type: Neutral
Formula: C24H22N4O4S
SMILES:   s1cccc1C(=O)Nc1cc2c(N=C(N(CC(=O)Nc3ccccc3OCC)C2=O)C)cc1
InChI:   InChI=1/C24H22N4O4S/c1-3-32-20-8-5-4-7-19(20)27-22(29)14-28-15(2)25-18-11-10-16(13-17(18)24(28)31)26-23(30)21-9-6-12-33-21/h4-13H,3,14H2,1-2H3,(H,26,30)(H,27,29)

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)=112.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -6.2435  SlogP: 4.5435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609529  Sterimol/B1: 2.41958  Sterimol/B2: 4.92269  Sterimol/B3: 5.7055
  Sterimol/B4: 6.47635  Sterimol/L: 22.3884 
 
 Surface and Volume Properties
  Accessible surface: 763.229  Positive charged surface: 435.296  Negative charged surface: 327.933  Volume: 419.375
  Hydrophobic surface: 615.739  Hydrophilic surface: 147.49
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.