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


ASINEX-ZINC00924951

 MMsINC code: MMs00223079
Type: Neutral
Formula: C23H19N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC1=Cc2cc(ccc2NC1=O)C)Cc1cccnc1
InChI:   InChI=1/C23H19N5O3S2/c1-15-7-8-19-17(10-15)11-18(23(29)25-19)14-28(13-16-4-3-9-24-12-16)33(30,31)21-6-2-5-20-22(21)27-32-26-20/h2-12H,13-14H2,1H3,(H,25,29)

Download   format file 
Drug Similarity  |  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)=87.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.569 g/mol  logS: -5.42611  SlogP: 3.88772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102291  Sterimol/B1: 3.30254  Sterimol/B2: 4.52518  Sterimol/B3: 5.13089
  Sterimol/B4: 6.88689  Sterimol/L: 17.4381 
 
 Surface and Volume Properties
  Accessible surface: 629.242  Positive charged surface: 383.116  Negative charged surface: 246.127  Volume: 409.375
  Hydrophobic surface: 452.054  Hydrophilic surface: 177.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.