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(6Z)-6-[[1-[2-(4-cyclohexylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Formula:C29H26N5O2F3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (6Z)-6-[[1-[2-(4-cyclohexylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
MolName(6Z)-6-[[1-[2-(4-cyclohexylphenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormulaC29H26N5O2F3S
SmilesN=C(/C1=C/c2cn(CCOc3ccc(C4CCCCC4)cc3)c3c2cccc3)N2N=C(C(F)(F)F)SC2=NC1=O
InChIInChI=1S/C29H26F3N5O2S/c30-29(31,32)27-35-37-25(33)23(26(38)34-28(37)40-27)16-20-17-36(24-9-5-4-8-22(20)24)14-15-39-21-12-10-19(11-13-21)18-6-2-1-3-7-18/h4-5,8-13,16-18,33H,1-3,6-7,14-15H2
InChIKUQLMBISHVBILAT-UHFFFAOYSA-N
TotalMolweight565.618
Molweight565.618
MonoisotopicMass565.175929
CLogP4.6282
CLogS-5.486
H Acceptors7
H Donors1
TotalSurfaceArea401.1
Relative PSA0.22331
PolarSurfaceArea108.34
Druglikeness-10.22
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.55
Fragments1
Non HAtoms40
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms15
Sp3Atoms11
Symmetricatoms6
Aromatic Nitrogens1
BasicNitrogens1
StereoCon

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