2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonylanthracene-9,10-dione
Formula:C27H24N2O4S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonylanthracene-9,10-dione is a drug-like molecule.
| MolName | 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonylanthracene-9,10-dione |
| MolecularFormula | C27H24N2O4S |
| Smiles | O=C(c1c2cccc1)c(ccc(S(N1CCN(C/C=C/c3ccccc3)CC1)(=O)=O)c1)c1C2=O |
| InChI | InChI=1S/C27H24N2O4S/c30-26-22-10-4-5-11-23(22)27(31)25-19-21(12-13-24(25)26)34(32,33)29-17-15-28(16-18-29)14-6-9-20-7-2-1-3-8-20/h1-13,19H,14-18H2 |
| InChIK | UNRYNWXHMJRVSK-UHFFFAOYSA-N |
| TotalMolweight | 472.564 |
| Molweight | 472.564 |
| MonoisotopicMass | 472.145678 |
| CLogP | 4.3649 |
| CLogS | -5.278 |
| H Acceptors | 6 |
| TotalSurfaceArea | 345.76 |
| Relative PSA | 0.17862 |
| PolarSurfaceArea | 83.14 |
| Druglikeness | -0.2966 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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