[(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] benzoate
Formula:C22H21N3O3S
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] benzoate 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] benzoate |
| MolecularFormula | C22H21N3O3S |
| Smiles | O=C(c1ccccc1)O/N=C(\CCC1)/c2c1c(C(N(CCCCC1)C1=N1)=O)c1s2 |
| InChI | InChI=1S/C22H21N3O3S/c26-21-18-15-10-7-11-16(24-28-22(27)14-8-3-1-4-9-14)19(15)29-20(18)23-17-12-5-2-6-13-25(17)21/h1,3-4,8-9H,2,5-7,10-13H2 |
| InChIK | CXIYBFADLSLZGN-UHFFFAOYSA-N |
| TotalMolweight | 407.493 |
| Molweight | 407.493 |
| MonoisotopicMass | 407.130362 |
| CLogP | 4.9183 |
| CLogS | -5.863 |
| H Acceptors | 6 |
| TotalSurfaceArea | 300.28 |
| Relative PSA | 0.27644 |
| PolarSurfaceArea | 99.57 |
| Druglikeness | -1.7132 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 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] benzoate | 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] benzoate
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