2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
Formula:C29H25N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is not a drug-like molecule.
| MolName | 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone |
| MolecularFormula | C29H25N3O2S |
| Smiles | O=C(CSc1nc(cccc2)c2o1)N(C(C1CCC2)c3ccccc3)N=C1/C2=C\c1ccccc1 |
| InChI | InChI=1S/C29H25N3O2S/c33-26(19-35-29-30-24-16-7-8-17-25(24)34-29)32-28(21-12-5-2-6-13-21)23-15-9-14-22(27(23)31-32)18-20-10-3-1-4-11-20/h1-8,10-13,16-18,23,28H,9,14-15,19H2 |
| InChIK | CWRNSBAXBPUUTQ-UHFFFAOYSA-N |
| TotalMolweight | 479.603 |
| Molweight | 479.603 |
| MonoisotopicMass | 479.166747 |
| CLogP | 6.3232 |
| CLogS | -6.728 |
| H Acceptors | 5 |
| TotalSurfaceArea | 362.09 |
| Relative PSA | 0.19517 |
| PolarSurfaceArea | 84 |
| Druglikeness | 1.1672 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone | 2 - 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
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