(14E)-14-(1,3-benzodioxol-5-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
Formula:C26H18N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(14E)-14-(1,3-benzodioxol-5-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is not a drug-like molecule.
| MolName | (14E)-14-(1,3-benzodioxol-5-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one |
| MolecularFormula | C26H18N2O3S2 |
| Smiles | O=C(/C(/S1)=C\c(cc2)cc3c2OCO3)N2C1=NC(c1c(CC3)cccc1)=C3C2c1cccs1 |
| InChI | InChI=1S/C26H18N2O3S2/c29-25-22(13-15-7-10-19-20(12-15)31-14-30-19)33-26-27-23-17-5-2-1-4-16(17)8-9-18(23)24(28(25)26)21-6-3-11-32-21/h1-7,10-13,24H,8-9,14H2/t24-/m0/s1 |
| InChIK | WYJHVGQSBDKKGR-DEOSSOPVSA-N |
| TotalMolweight | 470.572 |
| Molweight | 470.572 |
| MonoisotopicMass | 470.075883 |
| CLogP | 5.7854 |
| CLogS | -6.827 |
| H Acceptors | 5 |
| TotalSurfaceArea | 324.64 |
| Relative PSA | 0.26475 |
| PolarSurfaceArea | 104.67 |
| Druglikeness | 3.5278 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (14E)-14-(1,3-benzodioxol-5-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one | 2 - (14E)-14-(1,3-benzodioxol-5-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
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