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(12S)-4-(3-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

Formula:C23H26N2O2S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none (12S)-4-(3-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is not a drug-like molecule.
MolName(12S)-4-(3-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
MolecularFormulaC23H26N2O2S2
SmilesCC(C)[C@H](C1)OCc2c1c(C(N(c1cc(C)ccc1)C(SCC(C)=C)=N1)=O)c1s2
InChIInChI=1S/C23H26N2O2S2/c1-13(2)12-28-23-24-21-20(17-10-18(14(3)4)27-11-19(17)29-21)22(26)25(23)16-8-6-7-15(5)9-16/h6-9,14,18H,1,10-12H2,2-5H3/t18-/m0/s1
InChIKOMXRYZCXEOMXIB-SFHVURJKSA-N
TotalMolweight426.603
Molweight426.603
MonoisotopicMass426.143568
CLogP5.312
CLogS-6.564
H Acceptors4
TotalSurfaceArea318.54
Relative PSA0.23843
PolarSurfaceArea95.44
Druglikeness-6.1739
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.44828
Fragments1
Non HAtoms29
NonCHAtoms6
Electronegative Atoms6
StereoCenters1
Rotatable Bond5
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms11
Symmetricatoms1
Amides1
StereoConthis enantiomer

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