2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]ethanol
Formula:C20H17N3O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]ethanol is a drug-like molecule.
| MolName | 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]ethanol |
| MolecularFormula | C20H17N3O3S |
| Smiles | OCCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C20H17N3O3S/c24-13-12-23(20-18-10-3-4-11-19(18)27(25,26)22-20)21-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11,14,24H,12-13H2 |
| InChIK | ISCYAWYSLVJKHG-UHFFFAOYSA-N |
| TotalMolweight | 379.439 |
| Molweight | 379.439 |
| MonoisotopicMass | 379.099062 |
| CLogP | 3.5505 |
| CLogS | -4.621 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 274.6 |
| Relative PSA | 0.24854 |
| PolarSurfaceArea | 90.71 |
| Druglikeness | 4.155 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]ethanol | 2 - 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]ethanol
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