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(14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Formula:C27H17N3O4BrClS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(2-chlorophenyl)-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-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC27H17N3O4BrClS
Smiles[O-][N+](c1cc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c(cccc4)c4Cl)N3C2=O)cc(Br)c1O)=O
InChIInChI=1S/C27H17BrClN3O4S/c28-19-11-14(12-21(25(19)33)32(35)36)13-22-26(34)31-24(17-7-3-4-8-20(17)29)18-10-9-15-5-1-2-6-16(15)23(18)30-27(31)37-22/h1-8,11-13,24,33H,9-10H2/t24-/m1/s1
InChIKQCGRFURMBFSCDV-XMMPIXPASA-N
TotalMolweight594.872
Molweight594.872
MonoisotopicMass592.981165
CLogP5.8713
CLogS-7.84
H Acceptors7
H Donors1
TotalSurfaceArea372.51
Relative PSA0.23922
PolarSurfaceArea124.02
Druglikeness-3.7083
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
Amides1
AcidicOxygens1
StereoConracemate

Request More Details | (14E)-14-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one


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