[(Z)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate
Formula:C22H20N3O3IS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate is not a drug-like molecule.
| MolName | [(Z)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate |
| MolecularFormula | C22H20N3O3IS |
| Smiles | O=C(c1cccc(I)c1)O/N=C(/CCC1)\c2c1c(C(N(CCCCC1)C1=N1)=O)c1s2 |
| InChI | InChI=1S/C22H20IN3O3S/c23-14-7-4-6-13(12-14)22(28)29-25-16-9-5-8-15-18-20(30-19(15)16)24-17-10-2-1-3-11-26(17)21(18)27/h4,6-7,12H,1-3,5,8-11H2 |
| InChIK | SWMYEKWJRHNXTG-UHFFFAOYSA-N |
| TotalMolweight | 533.385 |
| Molweight | 533.385 |
| MonoisotopicMass | 533.02701 |
| CLogP | 5.3554 |
| CLogS | -6.879 |
| H Acceptors | 6 |
| TotalSurfaceArea | 326.56 |
| Relative PSA | 0.2542 |
| PolarSurfaceArea | 99.57 |
| Druglikeness | -1.3338 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(Z)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate | 2 - [(Z)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate
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