cyclohexyl 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
Formula:C17H17N4O2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
cyclohexyl 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is a drug-like molecule.
| MolName | cyclohexyl 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate |
| MolecularFormula | C17H17N4O2FS |
| Smiles | O=C(CSc1nnc(c(cc(cc2)F)c2[nH]2)c2n1)OC1CCCCC1 |
| InChI | InChI=1S/C17H17FN4O2S/c18-10-6-7-13-12(8-10)15-16(19-13)20-17(22-21-15)25-9-14(23)24-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,19,20,22) |
| InChIK | QAFOOYYTWVDPJE-UHFFFAOYSA-N |
| TotalMolweight | 360.412 |
| Molweight | 360.412 |
| MonoisotopicMass | 360.105624 |
| CLogP | 3.0536 |
| CLogS | -5.267 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 261.46 |
| Relative PSA | 0.33439 |
| PolarSurfaceArea | 106.06 |
| Druglikeness | -5.819 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - cyclohexyl 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate | 2 - cyclohexyl 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
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