Cheminformatics, Ligand Docking & Lipinski Analytics
Small Molecule & Drug Discovery 3D Ligand Studio
Explore therapeutic small-molecule 3D coordinates rendered directly in WebGL. Evaluate Lipinski Rule of 5 drug-likeness filters, molecular weight, LogP, and topological polar surface area (TPSA) with direct dynamic fetching from the NCBI PubChem database.
THERAPEUTIC & BIOACTIVE BENCHMARK MOLECULES
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Molecule: Nirmatrelvir (Paxlovid) | PubChem CID: 155903259
Lipinski's Rule of 5
PASSES (0 VIOLATIONS)
Molecular Weight (≤ 500 Da):
499.5 g/mol
LogP Partition Coeff (≤ 5.0):
1.8
H-Bond Donors (≤ 5):
3
H-Bond Acceptors (≤ 10):
6
TPSA (≤ 140 Ų):
118.8 Ų
Rotatable Bonds (≤ 10):
8
Biological Target & Mechanism
SARS-CoV-2 3C-like Protease (Mpro)
Covalently inhibits the catalytic Cys145 residue within the SARS-CoV-2 main protease, preventing viral polyprotein processing and halting viral replication.
Clinical Status:
FDA / EMA Approved (Paxlovid)
Multi-Scale Protein Docking
Analyze how this ligand docks into its target receptor macromolecule using the DeepMind Biomolecular Sidecar Viewer.
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