3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula:C33H30N10O10S3 Mutagenic:none Tumorigenic:none Reproductive Effective:low 3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-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.

MolName	3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
MolecularFormula	C33H30N10O10S3
Smiles	OC(Cc1nnc(SCC(CSC2C3NC(C(c(cc4)ccc4O)NC(C4=CNc(nc(N(CC5)CCN5C=O)nc5)c5C4=O)=O)=O)=C(C(O)=O)N2C3=O)s1)=O
InChI	InChI=1S/C33H30N10O10S3/c44-14-41-5-7-42(8-6-41)32-35-10-18-25(48)19(11-34-26(18)38-32)27(49)36-22(15-1-3-17(45)4-2-15)28(50)37-23-29(51)43-24(31(52)53)16(12-54-30(23)43)13-55-33-40-39-20(56-33)9-21(46)47/h1-4,10-11,14,22-23,30,45H,5-9,12-13H2,(H,36,49)(H
InChIK	FJHZJEUKOARDAO-UHFFFAOYSA-N
TotalMolweight	822.859
Molweight	822.859
MonoisotopicMass	822.13085
CLogP	-1.6126
CLogS	-4.039
H Acceptors	20
H Donors	6
TotalSurfaceArea	556.56
Relative PSA	0.4938
PolarSurfaceArea	356.39
Druglikeness	14.193
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.53571
Fragments	1
Non HAtoms	56
NonCHAtoms	23
Electronegative Atoms	23
StereoCenters	3
Rotatable Bond	12
Rings Closures	7
Small Rings	7
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	15
Symmetricatoms	4
Amides	4
Aromatic Nitrogens	4
AcidicOxygens	2
StereoCon	unknown chirality

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1 - 3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | 2 - 3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Request More Details | 3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-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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