2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
Formula:C29H23N3O2F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is not a drug-like molecule.
| MolName | 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone |
| MolecularFormula | C29H23N3O2F2S |
| Smiles | O=C(CSc1nc(cccc2)c2o1)N(C(C1CCC2)c(cc3)ccc3F)N=C1/C2=C/c(cc1)ccc1F |
| InChI | InChI=1S/C29H23F2N3O2S/c30-21-12-8-18(9-13-21)16-20-4-3-5-23-27(20)33-34(28(23)19-10-14-22(31)15-11-19)26(35)17-37-29-32-24-6-1-2-7-25(24)36-29/h1-2,6-16,23,28H,3-5,17H2 |
| InChIK | VVFGSOAQZSAUHL-UHFFFAOYSA-N |
| TotalMolweight | 515.583 |
| Molweight | 515.583 |
| MonoisotopicMass | 515.147903 |
| CLogP | 6.5248 |
| CLogS | -7.356 |
| H Acceptors | 5 |
| TotalSurfaceArea | 374.79 |
| Relative PSA | 0.18856 |
| PolarSurfaceArea | 84 |
| Druglikeness | -0.17278 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone | 2 - 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
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