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(14E)-14-[(4-bromophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Formula:C27H18N3O3BrS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-14-[(4-bromophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is not a drug-like molecule.
MolName(14E)-14-[(4-bromophenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC27H18N3O3BrS
Smiles[O-][N+](c1cccc(C2N(C(/C(/S3)=C\c(cc4)ccc4Br)=O)C3=NC3=C2CCc2c3cccc2)c1)=O
InChIInChI=1S/C27H18BrN3O3S/c28-19-11-8-16(9-12-19)14-23-26(32)30-25(18-5-3-6-20(15-18)31(33)34)22-13-10-17-4-1-2-7-21(17)24(22)29-27(30)35-23/h1-9,11-12,14-15,25H,10,13H2/t25-/m1/s1
InChIKHPIKIGBZQUXHGG-RUZDIDTESA-N
TotalMolweight544.428
Molweight544.428
MonoisotopicMass543.025223
CLogP5.611
CLogS-7.4
H Acceptors6
TotalSurfaceArea350.74
Relative PSA0.21671
PolarSurfaceArea103.79
Druglikeness-3.7836
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.42857
Fragments1
Non HAtoms35
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms5
Symmetricatoms2
Amides1
AcidicOxygens1
StereoConracemate

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