1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-pyridin-2-ylsulfanylethanone
Formula:C27H25N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-pyridin-2-ylsulfanylethanone is not a drug-like molecule.
| MolName | 1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-pyridin-2-ylsulfanylethanone |
| MolecularFormula | C27H25N3OS |
| Smiles | O=C(CSc1ncccc1)N(C(C1CCC2)c3ccccc3)N=C1/C2=C\c1ccccc1 |
| InChI | InChI=1S/C27H25N3OS/c31-25(19-32-24-16-7-8-17-28-24)30-27(21-12-5-2-6-13-21)23-15-9-14-22(26(23)29-30)18-20-10-3-1-4-11-20/h1-8,10-13,16-18,23,27H,9,14-15,19H2 |
| InChIK | VHSBSEPTZSOAHW-UHFFFAOYSA-N |
| TotalMolweight | 439.582 |
| Molweight | 439.582 |
| MonoisotopicMass | 439.171832 |
| CLogP | 5.1658 |
| CLogS | -5.082 |
| H Acceptors | 4 |
| TotalSurfaceArea | 337.8 |
| Relative PSA | 0.16744 |
| PolarSurfaceArea | 70.86 |
| Druglikeness | 1.206 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
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1 - 1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-pyridin-2-ylsulfanylethanone | 2 - 1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-pyridin-2-ylsulfanylethanone
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