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GtoPdb Ligand ID: 6505

Synonyms: AG-3340
PDB Ligand
Compound class: Synthetic organic
Comment: Inhibitor of MMPs 2, 3, 9, 13, and 14 but most potent against 13
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 142.51
Molecular weight 423.09
XLogP 1.63
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)C1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)Oc1ccncc1
Isomeric SMILES ONC(=O)[C@@H]1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)Oc1ccncc1
InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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Molecular structure representations generated using Open Babel