1-(furan-2-ylmethyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
Formula:C18H22N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(furan-2-ylmethyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane is a drug-like molecule.
| MolName | 1-(furan-2-ylmethyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane |
| MolecularFormula | C18H22N2O3S |
| Smiles | O=S(/C=C/c1ccccc1)(N1CCN(Cc2ccco2)CCC1)=O |
| InChI | InChI=1S/C18H22N2O3S/c21-24(22,15-9-17-6-2-1-3-7-17)20-11-5-10-19(12-13-20)16-18-8-4-14-23-18/h1-4,6-9,14-15H,5,10-13,16H2 |
| InChIK | BMFILDCTHHYFDF-UHFFFAOYSA-N |
| TotalMolweight | 346.45 |
| Molweight | 346.45 |
| MonoisotopicMass | 346.135113 |
| CLogP | 2.2865 |
| CLogS | -3.029 |
| H Acceptors | 5 |
| TotalSurfaceArea | 267.45 |
| Relative PSA | 0.18617 |
| PolarSurfaceArea | 62.14 |
| Druglikeness | 2.6033 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-(furan-2-ylmethyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane | 2 - 1-(furan-2-ylmethyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
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