3-[(4-chlorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
Formula:C22H23N4O2ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(4-chlorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole is not a drug-like molecule.
| MolName | 3-[(4-chlorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole |
| MolecularFormula | C22H23N4O2ClS2 |
| Smiles | O=S(/C=C/c1ccccc1)(N(CCC1)CCN1c1nc(Cc(cc2)ccc2Cl)ns1)=O |
| InChI | InChI=1S/C22H23ClN4O2S2/c23-20-9-7-19(8-10-20)17-21-24-22(30-25-21)26-12-4-13-27(15-14-26)31(28,29)16-11-18-5-2-1-3-6-18/h1-3,5-11,16H,4,12-15,17H2 |
| InChIK | XHTZTPKZGSPFBY-UHFFFAOYSA-N |
| TotalMolweight | 475.036 |
| Molweight | 475.036 |
| MonoisotopicMass | 474.095093 |
| CLogP | 5.0415 |
| CLogS | -4.259 |
| H Acceptors | 6 |
| TotalSurfaceArea | 346.4 |
| Relative PSA | 0.22512 |
| PolarSurfaceArea | 103.02 |
| Druglikeness | 4.3544 |
| 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 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 3-[(4-chlorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole | 2 - 3-[(4-chlorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
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