compound 11c [PMID: 17929793]   Click here for help

GtoPdb Ligand ID: 6343

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 92.12
Molecular weight 352.1
XLogP 0.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)N1C=NC2C(C1=O)Sc1c2c2NCCc2cn1
Isomeric SMILES COc1ccc(cc1)N1C=NC2C(C1=O)Sc1c2c2NCCc2cn1
InChI InChI=1S/C18H16N4O2S/c1-24-12-4-2-11(3-5-12)22-9-21-15-13-14-10(6-7-19-14)8-20-17(13)25-16(15)18(22)23/h2-5,8-9,15-16,19H,6-7H2,1H3
InChI Key SIUQQICXQVLRLA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
13-(4-methoxyphenyl)-10-thia-3,8,13,15-tetraazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2(6),7,14-tetraen-12-one
Database Links Click here for help
GtoPdb PubChem SID 178102961
PubChem CID 73755209
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