2-[(E)-2-phenylethenyl]sulfonyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
Formula:C20H24N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-phenylethenyl]sulfonyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is a drug-like molecule.
| MolName | 2-[(E)-2-phenylethenyl]sulfonyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone |
| MolecularFormula | C20H24N2O3S2 |
| Smiles | O=C(CS(/C=C/c1ccccc1)(=O)=O)N1CCN(Cc2cscc2)CCC1 |
| InChI | InChI=1S/C20H24N2O3S2/c23-20(17-27(24,25)14-8-18-5-2-1-3-6-18)22-10-4-9-21(11-12-22)15-19-7-13-26-16-19/h1-3,5-8,13-14,16H,4,9-12,15,17H2 |
| InChIK | YSZWSAPPIHWYLR-UHFFFAOYSA-N |
| TotalMolweight | 404.554 |
| Molweight | 404.554 |
| MonoisotopicMass | 404.122833 |
| CLogP | 1.9968 |
| CLogS | -2.645 |
| H Acceptors | 5 |
| TotalSurfaceArea | 305.21 |
| Relative PSA | 0.22634 |
| PolarSurfaceArea | 94.31 |
| Druglikeness | 1.2366 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-2-phenylethenyl]sulfonyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone | 2 - 2-[(E)-2-phenylethenyl]sulfonyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
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