Molecule

ID:36141

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O₂S₂
Molecular Mass
371.47648
Exact Mass
371.0762188
Charge
0
InChI
InChI=1S/C18H17N3O2S2/c1-23-14-6-2-12(3-7-14)16-10-25-18(20-16)21-17(22)11-24-15-8-4-13(19)5-9-15/h2-10H,11,19H2,1H3,(H,20,21,22)
InChIKey
FQAOVOUTFGQLFY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1csc(n1)NC(=O)CSc1ccc(cc1)N
Isomeric Smiles
c1(scc(n1)c1ccc(cc1)OC)NC(=O)CSc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
10.642632
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.5719068
LogD (pH = 7.4)
3.5914416
Log P
3.5919356
Molar Refractivity
103.9359
Polarizability
40.23009
Polar Surface Area
77.24
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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