(7E)-7-benzylidene-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
Formula:C29H21N3OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(7E)-7-benzylidene-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is not a drug-like molecule.
| MolName | (7E)-7-benzylidene-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one |
| MolecularFormula | C29H21N3OS2 |
| Smiles | O=C(/C(/SC12SC(c3ccccc3)=NN1c1ccccc1)=C\c1ccccc1)N2c1ccccc1 |
| InChI | InChI=1S/C29H21N3OS2/c33-28-26(21-22-13-5-1-6-14-22)34-29(31(28)24-17-9-3-10-18-24)32(25-19-11-4-12-20-25)30-27(35-29)23-15-7-2-8-16-23/h1-21H/t29-/m0/s1 |
| InChIK | MTOHWFANFMWPLQ-LJAQVGFWSA-N |
| TotalMolweight | 491.638 |
| Molweight | 491.638 |
| MonoisotopicMass | 491.112602 |
| CLogP | 8.4789 |
| CLogS | -3.79 |
| H Acceptors | 4 |
| TotalSurfaceArea | 356.96 |
| Relative PSA | 0.18666 |
| PolarSurfaceArea | 86.51 |
| Druglikeness | 4.9394 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (7E)-7-benzylidene-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one | 2 - (7E)-7-benzylidene-2,4,9-triphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
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