4-[6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]pyridin-3-yl]sulfonylmorpholine
Formula:C20H22N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]pyridin-3-yl]sulfonylmorpholine is a drug-like molecule.
| MolName | 4-[6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]pyridin-3-yl]sulfonylmorpholine |
| MolecularFormula | C20H22N4O3S2 |
| Smiles | O=S(c(cc1)cnc1N(CCC1)[C@@H]1c1nc(cccc2)c2s1)(N1CCOCC1)=O |
| InChI | InChI=1S/C20H22N4O3S2/c25-29(26,23-10-12-27-13-11-23)15-7-8-19(21-14-15)24-9-3-5-17(24)20-22-16-4-1-2-6-18(16)28-20/h1-2,4,6-8,14,17H,3,5,9-13H2/t17-/m0/s1 |
| InChIK | OKLONPBVLNFSES-KRWDZBQOSA-N |
| TotalMolweight | 430.552 |
| Molweight | 430.552 |
| MonoisotopicMass | 430.113331 |
| CLogP | 2.0673 |
| CLogS | -2.632 |
| H Acceptors | 7 |
| TotalSurfaceArea | 302.08 |
| Relative PSA | 0.29125 |
| PolarSurfaceArea | 112.25 |
| Druglikeness | 4.0638 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | this enantiomer |
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1 - 4-[6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]pyridin-3-yl]sulfonylmorpholine | 2 - 4-[6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]pyridin-3-yl]sulfonylmorpholine
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