(2R,3R,4S,5R)-2-(2-(PHENYLSULFONYL)HYDRAZINECARBOTHIOAMIDO)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ROWPQGBPGWGLJS-YYIAUSFCSA-N
Smiles CC(=O)O[C@@H]1CO[C@@H](NC(=S)NNS(=O)(=O)c2ccccc2)[C@H](OC(=O)C)[C@H]1OC(=O)C
InChI
InChI=1S/C18H23N3O9S2/c1-10(22)28-14-9-27-17(16(30-12(3)24)15(14)29-11(2)23)19-18(31)20-21-32(25,26)13-7-5-4-6-8-13/h4-8,14-17,21H,9H2,1-3H3,(H2,19,20,31)/t14-,15+,16-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23N3O9S2
Molecular Weight 489.52
AlogP 0.62
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 198.83
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2269901
PubChem 76330497
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