2-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
Formula:C26H25N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione |
| MolecularFormula | C26H25N3O4S |
| Smiles | O=C(c1c2c3cccc2ccc1)N(CCN(CC1)CCN1S(/C=C/c1ccccc1)(=O)=O)C3=O |
| InChI | InChI=1S/C26H25N3O4S/c30-25-22-10-4-8-21-9-5-11-23(24(21)22)26(31)29(25)18-15-27-13-16-28(17-14-27)34(32,33)19-12-20-6-2-1-3-7-20/h1-12,19H,13-18H2 |
| InChIK | YULPUYNBOGYOCG-UHFFFAOYSA-N |
| TotalMolweight | 475.568 |
| Molweight | 475.568 |
| MonoisotopicMass | 475.156577 |
| CLogP | 3.3611 |
| CLogS | -4.601 |
| H Acceptors | 7 |
| TotalSurfaceArea | 344.66 |
| Relative PSA | 0.18949 |
| PolarSurfaceArea | 86.38 |
| Druglikeness | 2.9286 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 11 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione | 2 - 2-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
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