11-(4-bromophenyl)-8-[(E)-2-phenylethenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
Formula:C22H15N2O3BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
11-(4-bromophenyl)-8-[(E)-2-phenylethenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is a drug-like molecule.
| MolName | 11-(4-bromophenyl)-8-[(E)-2-phenylethenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione |
| MolecularFormula | C22H15N2O3BrS2 |
| Smiles | O=C(C1C(/C=C/c2ccccc2)C(SC(N2)=O)=C2SC1C1=O)N1c(cc1)ccc1Br |
| InChI | InChI=1S/C22H15BrN2O3S2/c23-13-7-9-14(10-8-13)25-20(26)16-15(11-6-12-4-2-1-3-5-12)17-19(24-22(28)30-17)29-18(16)21(25)27/h1-11,15-16,18H,(H,24,28) |
| InChIK | IVUGEXJVJRJEHA-UHFFFAOYSA-N |
| TotalMolweight | 499.408 |
| Molweight | 499.408 |
| MonoisotopicMass | 497.970744 |
| CLogP | 4.5179 |
| CLogS | -6.838 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 308.06 |
| Relative PSA | 0.28926 |
| PolarSurfaceArea | 117.08 |
| Druglikeness | 2.9461 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 11-(4-bromophenyl)-8-[(E)-2-phenylethenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione | 2 - 11-(4-bromophenyl)-8-[(E)-2-phenylethenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
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