3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Formula:C17H11N4OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is a drug-like molecule.
| MolName | 3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| MolecularFormula | C17H11N4OClS |
| Smiles | Clc1c(CSc2nnc(-c(cccc3)c3N=CO3)c3n2)cccc1 |
| InChI | InChI=1S/C17H11ClN4OS/c18-13-7-3-1-5-11(13)9-24-17-20-16-15(21-22-17)12-6-2-4-8-14(12)19-10-23-16/h1-8,10H,9H2 |
| InChIK | CYDGUBIKMRGWSO-UHFFFAOYSA-N |
| TotalMolweight | 354.82 |
| Molweight | 354.82 |
| MonoisotopicMass | 354.034208 |
| CLogP | 3.6696 |
| CLogS | -5.999 |
| H Acceptors | 5 |
| TotalSurfaceArea | 256.99 |
| Relative PSA | 0.27982 |
| PolarSurfaceArea | 85.56 |
| Druglikeness | -0.30352 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-d][3,1]benzoxazepine | 2 - 3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
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