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(12S)-4-(3-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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:C26H31N3O4S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none (12S)-4-(3-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-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
MolecularFormulaC26H31N3O4S2
SmilesCC(C)[C@H](C1)OCc2c1c(C(N(c1cc(C)ccc1)C(S[C@@H](C)C(N1CCOCC1)=O)=N1)=O)c1s2
InChIInChI=1S/C26H31N3O4S2/c1-15(2)20-13-19-21(14-33-20)35-23-22(19)25(31)29(18-7-5-6-16(3)12-18)26(27-23)34-17(4)24(30)28-8-10-32-11-9-28/h5-7,12,15,17,20H,8-11,13-14H2,1-4H3/t17-,20-/m0/s1
InChIKNLRLLRCXXGETNY-PXNSSMCTSA-N
TotalMolweight513.681
Molweight513.681
MonoisotopicMass513.175597
CLogP3.756
CLogS-5.599
H Acceptors7
TotalSurfaceArea374.12
Relative PSA0.27408
PolarSurfaceArea124.98
Druglikeness4.2286
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.45714
Fragments1
Non HAtoms35
NonCHAtoms9
Electronegative Atoms9
StereoCenters2
Rotatable Bond5
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms16
Symmetricatoms3
Amides2
StereoConthis enantiomer

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