Molecule

ID:115683

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₄OS
Molecular Mass
332.46366
Exact Mass
332.16708241
Charge
0
InChI
InChI=1S/C17H24N4OS/c1-11(2)21(12(3)4)16(22)10-20-9-15(23-17(18)19)13-7-5-6-8-14(13)20/h5-9,11-12H,10H2,1-4H3,(H3,18,19)
InChIKey
HYQMZGZYYBKKGU-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)CC(=O)N(C(C)C)C(C)C
Isomeric Smiles
n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N(C(C)C)C(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.37218744
LogD (pH = 7.4)
0.7782062
Log P
2.7789407
Molar Refractivity
106.9227
Polarizability
38.244293
Polar Surface Area
75.11
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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