2-bromo-N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
Formula:C25H22N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-bromo-N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is not a drug-like molecule.
| MolName | 2-bromo-N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide |
| MolecularFormula | C25H22N3O3BrS |
| Smiles | O=C(/C(/NC(c(cccc1)c1Br)=O)=C\c1cccs1)N(C[C@@H](C1)CN23)C[C@H]1C3=CC=CC2=O |
| InChI | InChI=1S/C25H22BrN3O3S/c26-20-7-2-1-6-19(20)24(31)27-21(12-18-5-4-10-33-18)25(32)28-13-16-11-17(15-28)22-8-3-9-23(30)29(22)14-16/h1-10,12,16-17H,11,13-15H2,(H,27,31)/t16-,17-/m0/s1 |
| InChIK | SZEVTVCYGUSSFV-IRXDYDNUSA-N |
| TotalMolweight | 524.438 |
| Molweight | 524.438 |
| MonoisotopicMass | 523.056523 |
| CLogP | 4.3462 |
| CLogS | -4.983 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 348.36 |
| Relative PSA | 0.22402 |
| PolarSurfaceArea | 97.96 |
| Druglikeness | 4.2596 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Amides | 3 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-bromo-N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide | 2 - 2-bromo-N-[(E)-3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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