Synonyms: MM-11253 | MM11253
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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1
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Rotatable bonds
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3
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Topological polar surface area
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87.9
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Molecular weight
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462.17
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XLogP
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9.05
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC(=O)c1ccc2c(c1)ccc(c2)C1(SCCS1)c1ccc2c(c1)C(C)(C)CCC2(C)C
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Isomeric SMILES
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OC(=O)c1ccc2c(c1)ccc(c2)C1(SCCS1)c1ccc2c(c1)C(C)(C)CCC2(C)C
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InChI
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InChI=1S/C28H30O2S2/c1-26(2)11-12-27(3,4)24-17-22(9-10-23(24)26)28(31-13-14-32-28)21-8-7-18-15-20(25(29)30)6-5-19(18)16-21/h5-10,15-17H,11-14H2,1-4H3,(H,29,30)
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InChI Key
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DPVGXUNWCVEIGT-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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