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[3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate

Formula:C29H25N3O4S Mutagenic:high Tumorigenic:none Reproductive Effective:none [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate is not a drug-like molecule.
MolName[3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
MolecularFormulaC29H25N3O4S
SmilesO=C(/C=C/c1ccco1)Oc1cccc(C(Nc2c3c(CCN(Cc4ccccc4)C4)c4s2)NC3=O)c1
InChIInChI=1S/C29H25N3O4S/c33-25(12-11-21-10-5-15-35-21)36-22-9-4-8-20(16-22)27-30-28(34)26-23-13-14-32(17-19-6-2-1-3-7-19)18-24(23)37-29(26)31-27/h1-12,15-16,27,31H,13-14,17-18H2,(H,30,34)/t27-/m1/s1
InChIKFADSTWKLRPRYGD-HHHXNRCGSA-N
TotalMolweight511.601
Molweight511.601
MonoisotopicMass511.156577
CLogP3.9312
CLogS-5.906
H Acceptors7
H Donors2
TotalSurfaceArea383.93
Relative PSA0.2527
PolarSurfaceArea112.05
Druglikeness4.0888
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.59459
Fragments1
Non HAtoms37
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms7
Symmetricatoms2
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
StereoConracemate

Request More Details | [3-(11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate


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