3-(naphthalen-1-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
Formula:C20H14N4S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
3-(naphthalen-1-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole is a drug-like molecule.
| MolName | 3-(naphthalen-1-ylmethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole |
| MolecularFormula | C20H14N4S |
| Smiles | C(c1cccc2ccccc12)Sc1nnc(c(cccc2)c2[nH]2)c2n1 |
| InChI | InChI=1S/C20H14N4S/c1-2-9-15-13(6-1)7-5-8-14(15)12-25-20-22-19-18(23-24-20)16-10-3-4-11-17(16)21-19/h1-11H,12H2,(H,21,22,24) |
| InChIK | QVUXXCHZEHPECX-UHFFFAOYSA-N |
| TotalMolweight | 342.425 |
| Molweight | 342.425 |
| MonoisotopicMass | 342.093916 |
| CLogP | 4.4271 |
| CLogS | -6.731 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 253.92 |
| Relative PSA | 0.25358 |
| PolarSurfaceArea | 79.76 |
| Druglikeness | -0.1475 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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