1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
Formula:C29H24N6OF2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is not a drug-like molecule.
| MolName | 1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone |
| MolecularFormula | C29H24N6OF2S |
| Smiles | O=C(CSc1nnnn1-c1ccccc1)N(C(C1CCC2)c(cc3)ccc3F)N=C1/C2=C/c(cc1)ccc1F |
| InChI | InChI=1S/C29H24F2N6OS/c30-22-13-9-19(10-14-22)17-21-5-4-8-25-27(21)33-37(28(25)20-11-15-23(31)16-12-20)26(38)18-39-29-32-34-35-36(29)24-6-2-1-3-7-24/h1-3,6-7,9-17,25,28H,4-5,8,18H2 |
| InChIK | JUWCTKOOKGSREK-UHFFFAOYSA-N |
| TotalMolweight | 542.613 |
| Molweight | 542.613 |
| MonoisotopicMass | 542.170035 |
| CLogP | 5.4116 |
| CLogS | -6.81 |
| H Acceptors | 7 |
| TotalSurfaceArea | 396.98 |
| Relative PSA | 0.21505 |
| PolarSurfaceArea | 101.57 |
| Druglikeness | -1.7819 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48718 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 4 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone | 2 - 1-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
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