3-benzyl-2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
Formula:C25H18N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-benzyl-2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is a drug-like molecule.
| MolName | 3-benzyl-2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one |
| MolecularFormula | C25H18N2O5S |
| Smiles | Oc(c(O)c1)cc(C(CSC(N2Cc3ccccc3)=Nc(cccc3)c3C2=O)=C2)c1OC2=O |
| InChI | InChI=1S/C25H18N2O5S/c28-20-11-18-16(10-23(30)32-22(18)12-21(20)29)14-33-25-26-19-9-5-4-8-17(19)24(31)27(25)13-15-6-2-1-3-7-15/h1-12,28-29H,13-14H2 |
| InChIK | GWJRDUKKTJZBLD-UHFFFAOYSA-N |
| TotalMolweight | 458.493 |
| Molweight | 458.493 |
| MonoisotopicMass | 458.093643 |
| CLogP | 3.2598 |
| CLogS | -4.559 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 326.97 |
| Relative PSA | 0.29003 |
| PolarSurfaceArea | 124.73 |
| Druglikeness | 1.5502 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 3-benzyl-2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one | 2 - 3-benzyl-2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
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