[(E)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 4-nitrobenzoate
Formula:C22H20N4O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 4-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 4-nitrobenzoate |
| MolecularFormula | C22H20N4O5S |
| Smiles | [O-][N+](c(cc1)ccc1C(O/N=C(\CCC1)/c2c1c(C(N(CCCCC1)C1=N1)=O)c1s2)=O)=O |
| InChI | InChI=1S/C22H20N4O5S/c27-21-18-15-5-4-6-16(24-31-22(28)13-8-10-14(11-9-13)26(29)30)19(15)32-20(18)23-17-7-2-1-3-12-25(17)21/h8-11H,1-7,12H2 |
| InChIK | AHBUSYPDHZWCNO-UHFFFAOYSA-N |
| TotalMolweight | 452.49 |
| Molweight | 452.49 |
| MonoisotopicMass | 452.115441 |
| CLogP | 3.9967 |
| CLogS | -6.323 |
| H Acceptors | 9 |
| TotalSurfaceArea | 323.95 |
| Relative PSA | 0.35015 |
| PolarSurfaceArea | 145.39 |
| Druglikeness | -6.7209 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 4-nitrobenzoate | 2 - [(E)-(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 4-nitrobenzoate
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