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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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4
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Rotatable bonds
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5
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Topological polar surface area
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117.52
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Molecular weight
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307.11
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XLogP
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1.39
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No. Lipinski's rules broken
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0
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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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CNc1cc(cc(n1)NC)NS(=O)(=O)c1ccc(cc1)N
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Isomeric SMILES
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CNc1cc(cc(n1)NC)NS(=O)(=O)c1ccc(cc1)N
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InChI
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InChI=1S/C13H17N5O2S/c1-15-12-7-10(8-13(16-2)17-12)18-21(19,20)11-5-3-9(14)4-6-11/h3-8H,14H2,1-2H3,(H3,15,16,17,18)
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InChI Key
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PTFNKZLSFWJYFJ-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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