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(14E)-14-[(3,5-dibromo-2-hydroxyphenyl)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:C27H17N3O4Br2S Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-14-[(3,5-dibromo-2-hydroxyphenyl)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-[(3,5-dibromo-2-hydroxyphenyl)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
MolecularFormulaC27H17N3O4Br2S
Smiles[O-][N+](c1cccc(C2N(C(/C(/S3)=C\c4cc(Br)cc(Br)c4O)=O)C3=NC3=C2CCc2c3cccc2)c1)=O
InChIInChI=1S/C27H17Br2N3O4S/c28-17-10-16(25(33)21(29)13-17)12-22-26(34)31-24(15-5-3-6-18(11-15)32(35)36)20-9-8-14-4-1-2-7-19(14)23(20)30-27(31)37-22/h1-7,10-13,24,33H,8-9H2/t24-/m1/s1
InChIKFVOIVUSQAHKSCE-XMMPIXPASA-N
TotalMolweight639.323
Molweight639.323
MonoisotopicMass636.930649
CLogP5.9905
CLogS-7.938
H Acceptors7
H Donors1
TotalSurfaceArea375.72
Relative PSA0.23717
PolarSurfaceArea124.02
Druglikeness-3.767
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.37838
Fragments1
Non HAtoms37
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Amides1
AcidicOxygens1
StereoConracemate

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