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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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10
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Hydrogen bond donors
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4
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Rotatable bonds
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18
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Topological polar surface area
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192.66
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Molecular weight
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682.27
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XLogP
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4.78
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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CN(CCN(C)C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NNC(=S)NC(c1ccccc1)c1ccccc1
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Isomeric SMILES
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CN(CCN(C)C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NNC(=S)NC(c1ccccc1)c1ccccc1
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InChI
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InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)/t28-/m0/s1
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InChI Key
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ZIBIVIRBYMBEHZ-NDEPHWFRSA-N
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