(3Z)-3-[hydroxy(phenyl)methylidene]-2-[(8-hydroxyquinolin-5-yl)methyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
Formula:C25H18N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z)-3-[hydroxy(phenyl)methylidene]-2-[(8-hydroxyquinolin-5-yl)methyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-one is a drug-like molecule.
| MolName | (3Z)-3-[hydroxy(phenyl)methylidene]-2-[(8-hydroxyquinolin-5-yl)methyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-one |
| MolecularFormula | C25H18N2O5S |
| Smiles | O/C(/c1ccccc1)=C(/C(c1c2cccc1)=O)\N(Cc(c1cccnc11)ccc1O)S2(=O)=O |
| InChI | InChI=1S/C25H18N2O5S/c28-20-13-12-17(18-10-6-14-26-22(18)20)15-27-23(24(29)16-7-2-1-3-8-16)25(30)19-9-4-5-11-21(19)33(27,31)32/h1-14,28-29H,15H2 |
| InChIK | KRICPCNWCJYQCZ-UHFFFAOYSA-N |
| TotalMolweight | 458.493 |
| Molweight | 458.493 |
| MonoisotopicMass | 458.093643 |
| CLogP | 3.4552 |
| CLogS | -4.529 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 318.65 |
| Relative PSA | 0.2584 |
| PolarSurfaceArea | 116.18 |
| Druglikeness | 3.6786 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.39394 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (3Z)-3-[hydroxy(phenyl)methylidene]-2-[(8-hydroxyquinolin-5-yl)methyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-one | 2 - (3Z)-3-[hydroxy(phenyl)methylidene]-2-[(8-hydroxyquinolin-5-yl)methyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
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