N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]propanamide
Formula:C21H23N5O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]propanamide is not a drug-like molecule.
| MolName | N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]propanamide |
| MolecularFormula | C21H23N5O6S |
| Smiles | [O-][N+](c1ccc(/C=N\N(CCC(NC2CCCCC2)=O)C(c2c3cccc2)=NS3(=O)=O)o1)=O |
| InChI | InChI=1S/C21H23N5O6S/c27-19(23-15-6-2-1-3-7-15)12-13-25(22-14-16-10-11-20(32-16)26(28)29)21-17-8-4-5-9-18(17)33(30,31)24-21/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,23,27) |
| InChIK | BNCBKWVRARGDKY-UHFFFAOYSA-N |
| TotalMolweight | 473.509 |
| Molweight | 473.509 |
| MonoisotopicMass | 473.136905 |
| CLogP | 2.0178 |
| CLogS | -5.5 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 344.02 |
| Relative PSA | 0.36097 |
| PolarSurfaceArea | 158.54 |
| Druglikeness | 0.25848 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]propanamide | 2 - N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(5-nitrofuran-2-yl)methylideneamino]amino]propanamide
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