2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
Formula:C20H13N6OFS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is a drug-like molecule.
| MolName | 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide |
| MolecularFormula | C20H13N6OFS2 |
| Smiles | O=C(CSc1nnc(c(cc(cc2)F)c2[nH]2)c2n1)Nc1nc(-c2ccccc2)cs1 |
| InChI | InChI=1S/C20H13FN6OS2/c21-12-6-7-14-13(8-12)17-18(22-14)25-20(27-26-17)30-10-16(28)24-19-23-15(9-29-19)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,25,27)(H,23,24,28) |
| InChIK | DADUXWROQXQFEG-UHFFFAOYSA-N |
| TotalMolweight | 436.494 |
| Molweight | 436.494 |
| MonoisotopicMass | 436.057627 |
| CLogP | 4.1079 |
| CLogS | -6.575 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 309.34 |
| Relative PSA | 0.38863 |
| PolarSurfaceArea | 149.99 |
| Druglikeness | 1.5185 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide | 2 - 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
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