[(E)-(1-amino-2-thiomorpholin-4-ylethylidene)amino] 2-fluorobenzoate
Formula:C13H16N3O2FS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-(1-amino-2-thiomorpholin-4-ylethylidene)amino] 2-fluorobenzoate is a drug-like molecule.
| MolName | [(E)-(1-amino-2-thiomorpholin-4-ylethylidene)amino] 2-fluorobenzoate |
| MolecularFormula | C13H16N3O2FS |
| Smiles | N/C(/CN1CCSCC1)=N/OC(c(cccc1)c1F)=O |
| InChI | InChI=1S/C13H16FN3O2S/c14-11-4-2-1-3-10(11)13(18)19-16-12(15)9-17-5-7-20-8-6-17/h1-4H,5-9H2,(H2,15,16) |
| InChIK | DZMRNKDYSBMVLE-UHFFFAOYSA-N |
| TotalMolweight | 297.353 |
| Molweight | 297.353 |
| MonoisotopicMass | 297.094725 |
| CLogP | 1.3985 |
| CLogS | -2.556 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 221.94 |
| Relative PSA | 0.31928 |
| PolarSurfaceArea | 93.22 |
| Druglikeness | -0.8314 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [(E)-(1-amino-2-thiomorpholin-4-ylethylidene)amino] 2-fluorobenzoate | 2 - [(E)-(1-amino-2-thiomorpholin-4-ylethylidene)amino] 2-fluorobenzoate
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