N-(2-bromophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
Formula:C17H12N5OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(2-bromophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is a drug-like molecule.
| MolName | N-(2-bromophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide |
| MolecularFormula | C17H12N5OBrS |
| Smiles | O=C(CSc1nnc(c(cccc2)c2[nH]2)c2n1)Nc(cccc1)c1Br |
| InChI | InChI=1S/C17H12BrN5OS/c18-11-6-2-4-8-13(11)19-14(24)9-25-17-21-16-15(22-23-17)10-5-1-3-7-12(10)20-16/h1-8H,9H2,(H,19,24)(H,20,21,23) |
| InChIK | QLUHLTOUPZTNTF-UHFFFAOYSA-N |
| TotalMolweight | 414.286 |
| Molweight | 414.286 |
| MonoisotopicMass | 412.994591 |
| CLogP | 3.3568 |
| CLogS | -5.584 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 267.16 |
| Relative PSA | 0.33272 |
| PolarSurfaceArea | 108.86 |
| Druglikeness | -0.39314 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - N-(2-bromophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide | 2 - N-(2-bromophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
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