3-(2-phenylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
Formula:C17H14N4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2-phenylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole is a drug-like molecule.
| MolName | 3-(2-phenylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole |
| MolecularFormula | C17H14N4S |
| Smiles | C(CSc1nnc(c(cccc2)c2[nH]2)c2n1)c1ccccc1 |
| InChI | InChI=1S/C17H14N4S/c1-2-6-12(7-3-1)10-11-22-17-19-16-15(20-21-17)13-8-4-5-9-14(13)18-16/h1-9H,10-11H2,(H,18,19,21) |
| InChIK | DOSGTBDQBGEWHT-UHFFFAOYSA-N |
| TotalMolweight | 306.392 |
| Molweight | 306.392 |
| MonoisotopicMass | 306.093916 |
| CLogP | 3.6874 |
| CLogS | -4.911 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 233.08 |
| Relative PSA | 0.27626 |
| PolarSurfaceArea | 79.76 |
| Druglikeness | -0.58233 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 3-(2-phenylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole | 2 - 3-(2-phenylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
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