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We serendipitously designed one novel 1D hetero-binuclear Zn(II)-Pb(II) coordination polymer, namely [(Zn)(Pb)(L)(η1–NCS)(η1–SCN)]n (1) from Salen ligand (H3L) in the presence of NaSCN. The complex was structurally characterized by elemental, IR, Raman, NMR spectroscopy, Scanning electron microscope, Powder X-ray diffraction, and Single-crystal X-ray diffraction (SCXRD). The heteronuclear complex crystallizes in the monoclinic space group P21/c with Z = 4. The asymmetric unit contains one deprotonated ligand (L2−). SCXRD comprises metal ions of Zn(II) and Pb(II), fulfilled perfect square bipyramidal and Hemi-directed coordination spheres. We accomplished DFT by three different level basis set B3LYP, HF, and M062X with Lanl2dz to delineate Frontier molecular orbital, the Global chemical parameters, and the molecular electrostatic potential. Hirshfeld surface carried out non-covalent interactions like hydrogen bonding. This bonding considered the possible supramolecular topographies due to the flexible aliphatic –OH group. Besides H/H, C/H/H/C and N/H/H/N also dominated the supramolecular network. Van der Waals interactions appear to be more prevalent in the molecular packaging of the complex. Molecular docking finds the plausible binding process by implanting the complex into the active site of the crystal structures of estrogen receptor protein, the VEGFR kinase (liver cancer) protein, and the allosteric Eya2 phosphatase inhibitor (lung cancer) protein. The essential binding process is the polar and hydrophobic exchanges, π–π interaction, hydrogen bonds, and halogen. Advanced Protein–Ligand Interaction Profiler crucially examined the interplay of the protein with complex. Finally, NLO parameters polarizability (α) and hyperpolarizability (β) calculated the importance of nonlinear optical effects. [ABSTRACT FROM AUTHOR]