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[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

Formula:C35H31N5O7S Mutagenic:none Tumorigenic:none Reproductive Effective:low [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is not a drug-like molecule.
MolName[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
MolecularFormulaC35H31N5O7S
SmilesO=C(COC(/C=C/c1cn(-c2ccccc2)nc1C1=Cc(cccc2)c2OC1=O)=O)Nc1cccc(S(NC2=NCCCCC2)(=O)=O)c1
InChIInChI=1S/C35H31N5O7S/c41-32(37-26-11-9-14-28(21-26)48(44,45)39-31-16-5-2-8-19-36-31)23-46-33(42)18-17-25-22-40(27-12-3-1-4-13-27)38-34(25)29-20-24-10-6-7-15-30(24)47-35(29)43/h1,3-4,6-7,9-15,17-18,20-22H,2,5,8,16,19,23H2,(H,36,39)(H,37,41)
InChIKNWTSNUBBHYHQAE-UHFFFAOYSA-N
TotalMolweight665.725
Molweight665.725
MonoisotopicMass665.19442
CLogP2.9179
CLogS-5.688
H Acceptors12
H Donors2
TotalSurfaceArea494.99
Relative PSA0.28277
PolarSurfaceArea166.43
Druglikeness-3.5865
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritanthigh
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms48
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms9
Symmetricatoms3
Amides2
Aromatic Nitrogens2
BasicNitrogens1
StereoCon

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