A multimodal approach is required to find a drug that surpasses or eliminates SARS-CoV-2. It is evident that the effective use of medications may protect critically sick COVID-19 patients and reduce the impact of the pandemic. Repurposing authorized drugs have played a pivotal role to fight against the COVID-19 pandemic. In the present work, electronic and physiochemical properties of repurposed drugs, namely, disulfiram, darunavir, nelfinavir, indinavir, and maraviroc, effective against COVID-19, are investigated invoking conceptual density functional theory (CDFT) approach. The CDFT-based global descriptors, namely, ionization potential, electron affinity, HOMO-LUMO gap, electronegativity, chemical potential, hardness, softness, electrophilicity index, and dipole moment of these repurposed drugs are computed and studied. CDFT-based descriptors had gained a significant amount of importance in the domain of qualitative as well as quantitative structure-activity relationship studies. Herein, global descriptors have been analyzed to predict stability and reactivity of the drug molecules. The results show that HOMO-LUMO gaps of these molecules lie within 3.21–5.29 eV, and the highest HOMO-LUMO gap is observed for Maraviroc whereas the disulfiram exhibits the lowest value. On basis of the computed HOMO-LUMO gap, Maraviroc could be considered as the most stable compound. Darunavir exhibits the maximum ionization potential, whereas Disulfiram has the highest electron affinity. Thermochemical properties are also computed, and an effort has been made to explore the correlation between thermal properties and CDFT-based global descriptors. Molecular electrostatic potential (MEP) diagrams are also reported.