(7-hydroxy-2-oxochromen-4-yl)methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
Formula:C26H21NO7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is a drug-like molecule.
| MolName | (7-hydroxy-2-oxochromen-4-yl)methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate |
| MolecularFormula | C26H21NO7S |
| Smiles | Oc(cc1)cc(O2)c1C(COC(c(cc1)ccc1S(N(CC1)Cc3c1cccc3)(=O)=O)=O)=CC2=O |
| InChI | InChI=1S/C26H21NO7S/c28-21-7-10-23-20(13-25(29)34-24(23)14-21)16-33-26(30)18-5-8-22(9-6-18)35(31,32)27-12-11-17-3-1-2-4-19(17)15-27/h1-10,13-14,28H,11-12,15-16H2 |
| InChIK | ZTWNSYNWBCNRKS-UHFFFAOYSA-N |
| TotalMolweight | 491.519 |
| Molweight | 491.519 |
| MonoisotopicMass | 491.103874 |
| CLogP | 2.8193 |
| CLogS | -3.687 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 346.26 |
| Relative PSA | 0.2637 |
| PolarSurfaceArea | 118.59 |
| Druglikeness | -1.375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - (7-hydroxy-2-oxochromen-4-yl)methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate | 2 - (7-hydroxy-2-oxochromen-4-yl)methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
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