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(2S)-2-[[(12S)-4-(2-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]propanoic acid

Formula:C22H24N2O4S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none (2S)-2-[[(12S)-4-(2-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]propanoic acid is a drug-like molecule.
MolName(2S)-2-[[(12S)-4-(2-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]propanoic acid
MolecularFormulaC22H24N2O4S2
SmilesCC(C)[C@H](C1)OCc2c1c(C(N(c1c(C)cccc1)C(S[C@@H](C)C(O)=O)=N1)=O)c1s2
InChIInChI=1S/C22H24N2O4S2/c1-11(2)16-9-14-17(10-28-16)30-19-18(14)20(25)24(15-8-6-5-7-12(15)3)22(23-19)29-13(4)21(26)27/h5-8,11,13,16H,9-10H2,1-4H3,(H,26,27)/t13-,16-/m0/s1
InChIKUECXPGDFTFJOFE-BBRMVZONSA-N
TotalMolweight444.575
Molweight444.575
MonoisotopicMass444.117748
CLogP3.5668
CLogS-5.902
H Acceptors6
H Donors1
TotalSurfaceArea318.63
Relative PSA0.3204
PolarSurfaceArea132.74
Druglikeness3.3342
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.43333
Fragments1
Non HAtoms30
NonCHAtoms8
Electronegative Atoms8
StereoCenters2
Rotatable Bond5
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms12
Symmetricatoms1
Amides1
AcidicOxygens1
StereoConthis enantiomer

Request More Details | (2S)-2-[[(12S)-4-(2-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]propanoic acid


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