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

Formula:C28H19N3O5ClFS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
MolecularFormulaC28H19N3O5ClFS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(C1=O)c2nnc(SCc(cccc3)c3Cl)s2)/C1=O
InChIInChI=1S/C28H19ClFN3O5S2/c29-18-7-3-1-5-16(18)14-39-28-32-31-27(40-28)33-23(17-6-2-4-8-19(17)30)22(25(35)26(33)36)24(34)15-9-10-20-21(13-15)38-12-11-37-20/h1-10,13,23,34H,11-12,14H2/t23-/m1/s1
InChIKNPUMQXUHTMQXFS-HSZRJFAPSA-N
TotalMolweight596.058
Molweight596.058
MonoisotopicMass595.043867
CLogP5.419
CLogS-7.433
H Acceptors8
H Donors1
TotalSurfaceArea407.11
Relative PSA0.30095
PolarSurfaceArea155.39
Druglikeness-7.1269
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.475
Fragments1
Non HAtoms40
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms8
Amides1
Aromatic Nitrogens2
StereoConracemate

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