[3H]SB269970   Click here for help

GtoPdb Ligand ID: 3247

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 69.23
Molecular weight 352.18
XLogP 2.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1CCN(CC1)CCC1CCCN1S(=O)(=O)c1cccc(c1)O
Isomeric SMILES CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O
InChI InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1
InChI Key HWKROQUZSKPIKQ-MRXNPFEDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol
Database Links Click here for help
ChEMBL Ligand CHEMBL282199
GtoPdb PubChem SID 178100296
PubChem CID 6604889
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