1-piperidin-1-yl-2-[[9-(trifluoromethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
Formula:C17H16N5OF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-piperidin-1-yl-2-[[9-(trifluoromethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone is a drug-like molecule.
| MolName | 1-piperidin-1-yl-2-[[9-(trifluoromethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone |
| MolecularFormula | C17H16N5OF3S |
| Smiles | O=C(CSc1nnc(c(c(C(F)(F)F)ccc2)c2[nH]2)c2n1)N1CCCCC1 |
| InChI | InChI=1S/C17H16F3N5OS/c18-17(19,20)10-5-4-6-11-13(10)14-15(21-11)22-16(24-23-14)27-9-12(26)25-7-2-1-3-8-25/h4-6H,1-3,7-9H2,(H,21,22,24) |
| InChIK | JOMSZTRDDJJDTN-UHFFFAOYSA-N |
| TotalMolweight | 395.408 |
| Molweight | 395.408 |
| MonoisotopicMass | 395.102764 |
| CLogP | 3.1707 |
| CLogS | -4.615 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 272.37 |
| Relative PSA | 0.29732 |
| PolarSurfaceArea | 100.07 |
| Druglikeness | -4.9903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 1-piperidin-1-yl-2-[[9-(trifluoromethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone | 2 - 1-piperidin-1-yl-2-[[9-(trifluoromethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
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