[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
Formula:C22H30N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate |
| MolecularFormula | C22H30N2O6S |
| Smiles | O=C(COC(/C=C/c(cc1)ccc1S(N1CCCCCC1)(=O)=O)=O)NCC1OCCC1 |
| InChI | InChI=1S/C22H30N2O6S/c25-21(23-16-19-6-5-15-29-19)17-30-22(26)12-9-18-7-10-20(11-8-18)31(27,28)24-13-3-1-2-4-14-24/h7-12,19H,1-6,13-17H2,(H,23,25)/t19-/m1/s1 |
| InChIK | XMBWNBCBUDWDJE-LJQANCHMSA-N |
| TotalMolweight | 450.554 |
| Molweight | 450.554 |
| MonoisotopicMass | 450.182458 |
| CLogP | 1.8341 |
| CLogS | -2.944 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 342.46 |
| Relative PSA | 0.26184 |
| PolarSurfaceArea | 110.39 |
| Druglikeness | -1.4845 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 15 |
| Symmetricatoms | 6 |
| Amides | 2 |
| StereoCon | racemate |
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1 - [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate | 2 - [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
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