N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide
Formula:C21H22N3O3FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide is a drug-like molecule.
| MolName | N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide |
| MolecularFormula | C21H22N3O3FS2 |
| Smiles | O=C(c1cccc(S(N2CCCCC2)(=O)=O)c1)N/N=C1/c(cc(cc2)F)c2SCC1 |
| InChI | InChI=1S/C21H22FN3O3S2/c22-16-7-8-20-18(14-16)19(9-12-29-20)23-24-21(26)15-5-4-6-17(13-15)30(27,28)25-10-2-1-3-11-25/h4-8,13-14H,1-3,9-12H2,(H,24,26) |
| InChIK | CZCGZZLLOOESRF-UHFFFAOYSA-N |
| TotalMolweight | 447.554 |
| Molweight | 447.554 |
| MonoisotopicMass | 447.10866 |
| CLogP | 3.2146 |
| CLogS | -5.386 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 317.24 |
| Relative PSA | 0.26992 |
| PolarSurfaceArea | 112.52 |
| Druglikeness | -2.6903 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide | 2 - N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide
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