benzyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetate
Formula:C18H14N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetate is a drug-like molecule.
| MolName | benzyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetate |
| MolecularFormula | C18H14N4O2S |
| Smiles | O=C(CSc1nnc(c(cccc2)c2[nH]2)c2n1)OCc1ccccc1 |
| InChI | InChI=1S/C18H14N4O2S/c23-15(24-10-12-6-2-1-3-7-12)11-25-18-20-17-16(21-22-18)13-8-4-5-9-14(13)19-17/h1-9H,10-11H2,(H,19,20,22) |
| InChIK | DXTOAHWKAKOLLP-UHFFFAOYSA-N |
| TotalMolweight | 350.401 |
| Molweight | 350.401 |
| MonoisotopicMass | 350.083746 |
| CLogP | 2.8152 |
| CLogS | -4.702 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 260.83 |
| Relative PSA | 0.3352 |
| PolarSurfaceArea | 106.06 |
| Druglikeness | 0.1125 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - benzyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetate | 2 - benzyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetate
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