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2-[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]phenoxy]acetic acid

Formula:C27H20N2O4S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[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]phenoxy]acetic acid is not a drug-like molecule.
MolName2-[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]phenoxy]acetic acid
MolecularFormulaC27H20N2O4S2
SmilesOC(COc1ccc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c4cccs4)N3C2=O)cc1)=O
InChIInChI=1S/C27H20N2O4S2/c30-23(31)15-33-18-10-7-16(8-11-18)14-22-26(32)29-25(21-6-3-13-34-21)20-12-9-17-4-1-2-5-19(17)24(20)28-27(29)35-22/h1-8,10-11,13-14,25H,9,12,15H2,(H,30,31)/t25-/m0/s1
InChIKLWOPKGAFZJDJTB-VWLOTQADSA-N
TotalMolweight500.598
Molweight500.598
MonoisotopicMass500.086448
CLogP4.734
CLogS-5.909
H Acceptors6
H Donors1
TotalSurfaceArea352.24
Relative PSA0.28983
PolarSurfaceArea132.74
Druglikeness3.7335
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.51429
Fragments1
Non HAtoms35
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond5
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms7
Symmetricatoms2
Amides1
AcidicOxygens1
StereoConracemate

Request More Details | 2-[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]phenoxy]acetic acid


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