benzyl 2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]acetate
Formula:C22H26N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl 2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]acetate is a drug-like molecule.
| MolName | benzyl 2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]acetate |
| MolecularFormula | C22H26N2O4S |
| Smiles | O=C(CN(CCC1)CCN1S(/C=C/c1ccccc1)(=O)=O)OCc1ccccc1 |
| InChI | InChI=1S/C22H26N2O4S/c25-22(28-19-21-10-5-2-6-11-21)18-23-13-7-14-24(16-15-23)29(26,27)17-12-20-8-3-1-4-9-20/h1-6,8-12,17H,7,13-16,18-19H2 |
| InChIK | PYGFXWUHUZJHSC-UHFFFAOYSA-N |
| TotalMolweight | 414.524 |
| Molweight | 414.524 |
| MonoisotopicMass | 414.161328 |
| CLogP | 2.6557 |
| CLogS | -3.25 |
| H Acceptors | 6 |
| TotalSurfaceArea | 319.27 |
| Relative PSA | 0.18392 |
| PolarSurfaceArea | 75.3 |
| Druglikeness | -10.416 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - benzyl 2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]acetate | 2 - benzyl 2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]acetate
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