(S)-4-CMTB   Click here for help

GtoPdb Ligand ID: 3420

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 70.23
Molecular weight 312.05
XLogP 3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C(C(=O)Nc1ncc(s1)F)c1ccc(cc1)Cl)C
Isomeric SMILES CC([C@H](C(=O)Nc1ncc(s1)F)c1ccc(cc1)Cl)C
InChI InChI=1S/C14H14ClFN2OS/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)18-14-17-7-11(16)20-14/h3-8,12H,1-2H3,(H,17,18,19)/t12-/m0/s1
InChI Key VMELOMANPNYLFR-LBPRGKRZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-methylbutanamide
Database Links Click here for help
ChEMBL Ligand CHEMBL594525
GtoPdb PubChem SID 178100426
PubChem CID 46226252
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