Molecule ID: 86289903

IUPAC Name: copper;[methyl-[phenyl(sulfoniumylidene)methyl]amino]-[3-[methyl-[phenyl(sulfoniumylidene)methyl]amino]azanidyl-3-oxopropanoyl]azanide

Description: The molecule is the copper coordination entity formed from elesclomol by coordination to copper via the thiocarbonyl and hydrazino groups. It has a role as an apoptosis inducer and an antineoplastic agent. It contains an elesclomol.

SMILES: CN([N-]C(=O)CC(O)=[NH+]N(C)C(=S)c1ccccc1)C(=S)c1ccccc1.[Cu]

SELFIES: [C][N][Branch2][Ring1][N][N-1][C][=Branch1][C][=O][C][C][Branch1][C][O][=NH1+1][N][Branch1][C][C][C][=Branch1][C][=S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][C][=C][C][=C][C][=C][Ring1][=Branch1].[Cu]

InChI: InChI=1S/C19H20N4O2S2.Cu/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15;/h3-12H,13H2,1-2H3,(H2,20,21,24,25);

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: nan