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C28H20N3O6FS2 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

Molecular Formula : C28H20N3O6FS2 | Mutagenic : none | Tumorigenic : low | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

MolecularFormula : C28H20N3O6FS2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc(cccc3)c3F)s2)/C1=O

InChI : InChI=1S/C28H20FN3O6S2/c29-19-7-2-1-4-17(19)14-39-28-31-30-27(40-28)32-23(15-5-3-6-18(33)12-15)22(25(35)26(32)36)24(34)16-8-9-20-21(13-16)38-11-10-37-20/h1-9,12-13,23,33-34H,10-11,14H2/t23-/m1/s1

InChIK : GQMSSHKTLODGCW-HSZRJFAPSA-N

TotalMolweight : 577.612

Molweight : 577.612

MonoisotopicMass : 577.077755

CLogP : 4.4673

CLogS : -6.401

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 398.04

Relative PSA : 0.34072

PolarSurfaceArea : 175.62

Druglikeness : -7.1782

Mutagenic : none

Tumorigenic : low

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.475

Fragments : 1

Non HAtoms : 40

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 9

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
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Request More Details | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione


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