4-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C23H27N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | 4-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C23H27N3O4S |
| Smiles | O=C(C1C2C3C=CC1C3)N(CCN(CC1)CCN1S(/C=C/c1ccccc1)(=O)=O)C2=O |
| InChI | InChI=1S/C23H27N3O4S/c27-22-20-18-6-7-19(16-18)21(20)23(28)26(22)14-11-24-9-12-25(13-10-24)31(29,30)15-8-17-4-2-1-3-5-17/h1-8,15,18-21H,9-14,16H2 |
| InChIK | CZWYSKQUGLIDLE-UHFFFAOYSA-N |
| TotalMolweight | 441.55 |
| Molweight | 441.55 |
| MonoisotopicMass | 441.172227 |
| CLogP | 1.2535 |
| CLogS | -2.681 |
| H Acceptors | 7 |
| TotalSurfaceArea | 313.56 |
| Relative PSA | 0.20829 |
| PolarSurfaceArea | 86.38 |
| Druglikeness | 5.6773 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 10 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - 4-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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