3-benzylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Formula:C17H12N4OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is a drug-like molecule.
| MolName | 3-benzylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine |
| MolecularFormula | C17H12N4OS |
| Smiles | C(c1ccccc1)Sc1nnc(-c(cccc2)c2N=CO2)c2n1 |
| InChI | InChI=1S/C17H12N4OS/c1-2-6-12(7-3-1)10-23-17-19-16-15(20-21-17)13-8-4-5-9-14(13)18-11-22-16/h1-9,11H,10H2 |
| InChIK | XVHCTDBEPGSYFT-UHFFFAOYSA-N |
| TotalMolweight | 320.375 |
| Molweight | 320.375 |
| MonoisotopicMass | 320.073181 |
| CLogP | 3.0636 |
| CLogS | -5.263 |
| H Acceptors | 5 |
| TotalSurfaceArea | 241.57 |
| Relative PSA | 0.29768 |
| PolarSurfaceArea | 85.56 |
| Druglikeness | -0.40477 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-benzylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine | 2 - 3-benzylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
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