[(E)-[1-amino-2-[4-(1,3-dithiolan-2-yl)phenoxy]ethylidene]amino] 4-chlorobenzoate
Formula:C18H17N2O3ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-[4-(1,3-dithiolan-2-yl)phenoxy]ethylidene]amino] 4-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-[4-(1,3-dithiolan-2-yl)phenoxy]ethylidene]amino] 4-chlorobenzoate |
| MolecularFormula | C18H17N2O3ClS2 |
| Smiles | N/C(/COc1ccc(C2SCCS2)cc1)=N/OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C18H17ClN2O3S2/c19-14-5-1-12(2-6-14)17(22)24-21-16(20)11-23-15-7-3-13(4-8-15)18-25-9-10-26-18/h1-8,18H,9-11H2,(H2,20,21) |
| InChIK | QATUETHSGMTVHL-UHFFFAOYSA-N |
| TotalMolweight | 408.929 |
| Molweight | 408.929 |
| MonoisotopicMass | 408.03691 |
| CLogP | 3.8766 |
| CLogS | -5.209 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 292.94 |
| Relative PSA | 0.32362 |
| PolarSurfaceArea | 124.51 |
| Druglikeness | -5.7297 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - [(E)-[1-amino-2-[4-(1,3-dithiolan-2-yl)phenoxy]ethylidene]amino] 4-chlorobenzoate | 2 - [(E)-[1-amino-2-[4-(1,3-dithiolan-2-yl)phenoxy]ethylidene]amino] 4-chlorobenzoate
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