N-(4-bromophenyl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
Formula:C17H11N5OBrFS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-(4-bromophenyl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is a drug-like molecule.
| MolName | N-(4-bromophenyl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide |
| MolecularFormula | C17H11N5OBrFS |
| Smiles | O=C(CSc1nnc(c(cc(cc2)F)c2[nH]2)c2n1)Nc(cc1)ccc1Br |
| InChI | InChI=1S/C17H11BrFN5OS/c18-9-1-4-11(5-2-9)20-14(25)8-26-17-22-16-15(23-24-17)12-7-10(19)3-6-13(12)21-16/h1-7H,8H2,(H,20,25)(H,21,22,24) |
| InChIK | LYNIHCRWCMACOU-UHFFFAOYSA-N |
| TotalMolweight | 432.276 |
| Molweight | 432.276 |
| MonoisotopicMass | 430.985169 |
| CLogP | 3.4576 |
| CLogS | -5.898 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 273.51 |
| Relative PSA | 0.325 |
| PolarSurfaceArea | 108.86 |
| Druglikeness | -1.7331 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - N-(4-bromophenyl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide | 2 - N-(4-bromophenyl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
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