Molecule

ID:36118

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₃S₂
Molecular Mass
351.44378
Exact Mass
351.07113342
Charge
0
InChI
InChI=1S/C15H17N3O3S2/c1-10(22-13-6-2-11(16)3-7-13)15(19)18-12-4-8-14(9-5-12)23(17,20)21/h2-10H,16H2,1H3,(H,18,19)(H2,17,20,21)
InChIKey
ODJJOKMPVQJHIU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Sc1ccc(cc1)N)C)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(NC(=O)C(Sc2ccc(N)cc2)C)cc1)N
Calculated Properties
JChem
Acid pKa
10.269888
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.5251077
LogD (pH = 7.4)
1.5474652
Log P
1.5482833
Molar Refractivity
94.6786
Polarizability
36.11943
Polar Surface Area
115.28
Rotatable Bonds
5
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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