2-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]benzoate
Formula:C20H21N4O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]benzoate is not a drug-like molecule.
| MolName | 2-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C20H21N4O5BrS |
| Smiles | [O-]C(c1c(/C=N\NC(C[NH+](CC2)CCN2S(c(cc2)ccc2Br)(=O)=O)=O)cccc1)=O |
| InChI | InChI=1S/C20H21BrN4O5S/c21-16-5-7-17(8-6-16)31(29,30)25-11-9-24(10-12-25)14-19(26)23-22-13-15-3-1-2-4-18(15)20(27)28/h1-8,13H,9-12,14H2,(H,23,26)(H,27,28) |
| InChIK | LGGFJQMQATZRHU-UHFFFAOYSA-N |
| TotalMolweight | 509.38 |
| Molweight | 509.38 |
| MonoisotopicMass | 508.041602 |
| CLogP | -0.6619 |
| CLogS | -3.038 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 349.42 |
| Relative PSA | 0.32354 |
| PolarSurfaceArea | 131.79 |
| Druglikeness | 3.033 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]benzoate | 2 - 2-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]benzoate
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