[3-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
Formula:C23H16N3O3FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is not a drug-like molecule.
| MolName | [3-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate |
| MolecularFormula | C23H16N3O3FS2 |
| Smiles | O=C(CSc1nc(cccc2)c2s1)N/N=C\c1cc(OC(c2cc(F)ccc2)=O)ccc1 |
| InChI | InChI=1S/C23H16FN3O3S2/c24-17-7-4-6-16(12-17)22(29)30-18-8-3-5-15(11-18)13-25-27-21(28)14-31-23-26-19-9-1-2-10-20(19)32-23/h1-13H,14H2,(H,27,28) |
| InChIK | ASEGMLHEBAQXDB-UHFFFAOYSA-N |
| TotalMolweight | 465.528 |
| Molweight | 465.528 |
| MonoisotopicMass | 465.06171 |
| CLogP | 5.4476 |
| CLogS | -6.883 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 341.4 |
| Relative PSA | 0.31596 |
| PolarSurfaceArea | 134.19 |
| Druglikeness | 3.123 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [3-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate | 2 - [3-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
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