4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
Molecular Formula : C20H15N3O6S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is a drug-like molecule.
MolName : 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one |
MolecularFormula : C20H15N3O6S |
Smiles : Oc(cc1)cc(O2)c1C(CSC(N1c(cc3)cc4c3OCCO4)=NNC1=O)=CC2=O |
InChI : InChI=1S/C20H15N3O6S/c24-13-2-3-14-11(7-18(25)29-16(14)9-13)10-30-20-22-21-19(26)23(20)12-1-4-15-17(8-12)28-6-5-27-15/h1-4,7-9,24H,5-6,10H2,(H,21,26) |
InChIK : GDRZURKHPPEYDJ-UHFFFAOYSA-N |
TotalMolweight : 425.42 |
Molweight : 425.42 |
MonoisotopicMass : 425.068157 |
CLogP : 2.4774 |
CLogS : -5.126 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 292.58 |
Relative PSA : 0.38687 |
PolarSurfaceArea : 134.99 |
Druglikeness : -5.2199 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Amides : 1 |
StereoCon : |
1 - 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
2 - 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
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