(1S,2R,6S,7R,8R,10S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
Formula:C16H14N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1S,2R,6S,7R,8R,10S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is a drug-like molecule.
| MolName | (1S,2R,6S,7R,8R,10S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione |
| MolecularFormula | C16H14N2O2S |
| Smiles | O=C([C@H]1[C@@H]([C@H]2[C@@H]3C2)C=C[C@@H]3[C@H]1C1=O)N1/N=C\c1cccs1 |
| InChI | InChI=1S/C16H14N2O2S/c19-15-13-9-3-4-10(12-6-11(9)12)14(13)16(20)18(15)17-7-8-2-1-5-21-8/h1-5,7,9-14H,6H2/t9-,10+,11-,12-,13-,14+/m0/s1 |
| InChIK | OECXUCUSQUVKMW-WHCZJHEKSA-N |
| TotalMolweight | 298.365 |
| Molweight | 298.365 |
| MonoisotopicMass | 298.077598 |
| CLogP | 1.8505 |
| CLogS | -3.684 |
| H Acceptors | 4 |
| TotalSurfaceArea | 201.02 |
| Relative PSA | 0.30594 |
| PolarSurfaceArea | 77.98 |
| Druglikeness | 6.4947 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 8 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,2R,6S,7R,8R,10S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione | 2 - (1S,2R,6S,7R,8R,10S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
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