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(6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Formula:C25H22N6O6S Mutagenic:none Tumorigenic:none Reproductive Effective:none (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
MolName(6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormulaC25H22N6O6S
SmilesN=C(/C1=C/c(cc2)ccc2OCc(cccc2)c2[N+]([O-])=O)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O
InChIInChI=1S/C25H22N6O6S/c26-23-19(13-16-5-7-18(8-6-16)37-15-17-3-1-2-4-20(17)31(34)35)24(33)27-25-30(23)28-21(38-25)14-22(32)29-9-11-36-12-10-29/h1-8,13,26H,9-12,14-15H2
InChIKSOTQEQWIYAARIK-UHFFFAOYSA-N
TotalMolweight534.552
Molweight534.552
MonoisotopicMass534.132154
CLogP0.9364
CLogS-3.079
H Acceptors12
H Donors1
TotalSurfaceArea383.3
Relative PSA0.36449
PolarSurfaceArea178.77
Druglikeness1.5346
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; aromatic nitro
Shape Index0.57895
Fragments1
Non HAtoms38
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms10
Symmetricatoms4
Amides1
BasicNitrogens1
AcidicOxygens1
StereoCon

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