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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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9
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Hydrogen bond donors
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3
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Rotatable bonds
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9
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Topological polar surface area
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128.35
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Molecular weight
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585.1
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XLogP
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4.32
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C(CC1C(=O)Nc2c(N1S(=O)(=O)c1ccc(c(c1)Cl)Cl)cccc2)NCCc1ccc(cc1)C1=NCCN1
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Isomeric SMILES
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O=C(C[C@@H]1C(=O)Nc2c(N1S(=O)(=O)c1ccc(c(c1)Cl)Cl)cccc2)NCCc1ccc(cc1)C1=NCCN1
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InChI
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InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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InChI Key
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HYJYRDCPGUEYND-XMMPIXPASA-N
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