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2-[[(12S)-4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid

Formula:C21H22N2O4S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none 2-[[(12S)-4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid is a drug-like molecule.
MolName2-[[(12S)-4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid
MolecularFormulaC21H22N2O4S2
SmilesCC(C)[C@H](C1)OCc2c1c(C(N(c1cc(C)ccc1)C(SCC(O)=O)=N1)=O)c1s2
InChIInChI=1S/C21H22N2O4S2/c1-11(2)15-8-14-16(9-27-15)29-19-18(14)20(26)23(13-6-4-5-12(3)7-13)21(22-19)28-10-17(24)25/h4-7,11,15H,8-10H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKWMIHWRUQFIYWRE-HNNXBMFYSA-N
TotalMolweight430.548
Molweight430.548
MonoisotopicMass430.102098
CLogP3.1604
CLogS-5.706
H Acceptors6
H Donors1
TotalSurfaceArea307.63
Relative PSA0.33186
PolarSurfaceArea132.74
Druglikeness2.6424
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.44828
Fragments1
Non HAtoms29
NonCHAtoms8
Electronegative Atoms8
StereoCenters1
Rotatable Bond5
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms11
Symmetricatoms1
Amides1
AcidicOxygens1
StereoConthis enantiomer

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