1-[(E)-2-phenylethenyl]sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane
Formula:C18H22N2O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-2-phenylethenyl]sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane is a drug-like molecule.
| MolName | 1-[(E)-2-phenylethenyl]sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane |
| MolecularFormula | C18H22N2O2S2 |
| Smiles | O=S(/C=C/c1ccccc1)(N1CCN(Cc2cscc2)CCC1)=O |
| InChI | InChI=1S/C18H22N2O2S2/c21-24(22,14-8-17-5-2-1-3-6-17)20-10-4-9-19(11-12-20)15-18-7-13-23-16-18/h1-3,5-8,13-14,16H,4,9-12,15H2 |
| InChIK | VEOKKYVAGXZCAY-UHFFFAOYSA-N |
| TotalMolweight | 362.517 |
| Molweight | 362.517 |
| MonoisotopicMass | 362.112268 |
| CLogP | 2.8822 |
| CLogS | -3.247 |
| H Acceptors | 4 |
| TotalSurfaceArea | 273.7 |
| Relative PSA | 0.20475 |
| PolarSurfaceArea | 77.24 |
| Druglikeness | 3.4858 |
| 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-[(E)-2-phenylethenyl]sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane | 2 - 1-[(E)-2-phenylethenyl]sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane
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