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3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula:C29H23N7O12S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is not a drug-like molecule.
MolName3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
MolecularFormulaC29H23N7O12S2
SmilesOC(Cn1nnnc1SCC(CSC1C2NC(C(c(cc3)ccc3O)NC(C3=COc(cc(c(O)c4)O)c4C3=O)=O)=O)=C(C(O)=O)N1C2=O)=O
InChIInChI=1S/C29H23N7O12S2/c37-13-3-1-11(2-4-13)20(30-24(43)15-8-48-18-6-17(39)16(38)5-14(18)23(15)42)25(44)31-21-26(45)36-22(28(46)47)12(9-49-27(21)36)10-50-29-32-33-34-35(29)7-19(40)41/h1-6,8,20-21,27,37-39H,7,9-10H2,(H,30,43)(H,31,44)(H,40,41)(H,46,47)
InChIKIZPIFKHYHHWRMA-UHFFFAOYSA-N
TotalMolweight725.671
Molweight725.671
MonoisotopicMass725.084613
CLogP-1.3875
CLogS-3.083
H Acceptors19
H Donors7
TotalSurfaceArea480.62
Relative PSA0.5305
PolarSurfaceArea334.3
Druglikeness7.6336
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB
Shape Index0.48
Fragments1
Non HAtoms50
NonCHAtoms21
Electronegative Atoms21
StereoCenters3
Rotatable Bond11
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms14
Symmetricatoms2
Amides3
Aromatic Nitrogens4
AcidicOxygens2
StereoConunknown chirality

Request More Details | 3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid


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