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(14E)-14-[(3,5-dichloro-4-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:C27H17N3O4Cl2S Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-14-[(3,5-dichloro-4-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-dichloro-4-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
MolecularFormulaC27H17N3O4Cl2S
Smiles[O-][N+](c1cccc(C2N(C(/C(/S3)=C\c(cc4Cl)cc(Cl)c4O)=O)C3=NC3=C2CCc2c3cccc2)c1)=O
InChIInChI=1S/C27H17Cl2N3O4S/c28-20-10-14(11-21(29)25(20)33)12-22-26(34)31-24(16-5-3-6-17(13-16)32(35)36)19-9-8-15-4-1-2-7-18(15)23(19)30-27(31)37-22/h1-7,10-13,24,33H,8-9H2/t24-/m1/s1
InChIKYSFQQUPQDIDKDB-XMMPIXPASA-N
TotalMolweight550.421
Molweight550.421
MonoisotopicMass549.031681
CLogP5.7521
CLogS-7.742
H Acceptors7
H Donors1
TotalSurfaceArea369.3
Relative PSA0.24129
PolarSurfaceArea124.02
Druglikeness-1.9183
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.40541
Fragments1
Non HAtoms37
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Symmetricatoms3
Amides1
AcidicOxygens1
StereoConracemate

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