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4-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid

Formula:C26H18N2O3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid is not a drug-like molecule.
MolName4-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid
MolecularFormulaC26H18N2O3S2
SmilesOC(c1ccc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c4cccs4)N3C2=O)cc1)=O
InChIInChI=1S/C26H18N2O3S2/c29-24-21(14-15-7-9-17(10-8-15)25(30)31)33-26-27-22-18-5-2-1-4-16(18)11-12-19(22)23(28(24)26)20-6-3-13-32-20/h1-10,13-14,23H,11-12H2,(H,30,31)/t23-/m0/s1
InChIKUOIFVLTYDZCPRQ-QHCPKHFHSA-N
TotalMolweight470.572
Molweight470.572
MonoisotopicMass470.075883
CLogP5.1591
CLogS-6.129
H Acceptors5
H Donors1
TotalSurfaceArea328.48
Relative PSA0.28035
PolarSurfaceArea123.51
Druglikeness3.504
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.48485
Fragments1
Non HAtoms33
NonCHAtoms7
Electronegative Atoms7
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms5
Symmetricatoms2
Amides1
AcidicOxygens1
StereoConracemate

Request More Details | 4-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoic acid


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