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ZINC Item

Suppliers, Protomers, & Similar Substances

5563331

Analogs

6563333
5049827
5371604

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-5-(2-thienylmethylene)-2-thioxo-thiazolidin-4-one 3-isopropyl-5-(2-thienylmethylen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	-0.72	-7.6	0	2	0	22	269.416	2	↓ MOL2 SDF SMILES Flexibase

6878779

Analogs

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Popular Name: 5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-phenyl]methylene]-3-methyl-2-thioxo-thiazolidin-4-one 5-[[4-[(2,4-dichlorophenyl)metho…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	-0.37	-9.96	0	4	0	40	440.373	5	↓ MOL2 SDF SMILES Flexibase

6878781

Analogs

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Popular Name: 5-(4-{2,4-bisnitrophenoxy}-3-methoxybenzylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one 5-(4-{2,4-bisnitrophenoxy}-3-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	1.53	-17.32	0	10	0	132	447.45	6	↓ MOL2 SDF SMILES Flexibase

6878850

Analogs

34388192
34388193
39983440
39983441

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Popular Name: 5-bromo-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one 5-bromo-3-[3-(1,1-dioxothiolan-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	-6.39	-16.09	0	6	0	78	473.395	1	↓ MOL2 SDF SMILES Flexibase

6878851

Analogs

34388192
34388193
39983440
39983441

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one 5-bromo-3-[3-(1,1-dioxothiolan-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	-6.39	-16.21	0	6	0	78	473.395	1	↓ MOL2 SDF SMILES Flexibase

6878852

Analogs

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Popular Name: 2-[5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-methyl-acetamide 2-[5-[(4-methoxyphenyl)methylene…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	5.02	-15.64	1	5	0	60	322.411	4	↓ MOL2 SDF SMILES Flexibase

6878985

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	-0.77	-14.3	0	8	0	96	518.704	14	↓ MOL2 SDF SMILES Flexibase

9421874

Analogs

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Popular Name: 3-(2-furylmethyl)-5-(6-quinolylmethylene)-2-thioxo-thiazolidin-4-one 3-(2-furylmethyl)-5-(6-quinolylm…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	9.76	-12.55	0	4	0	48	352.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	-0.81	-42.49	1	4	1	49	353.448	3	↓ MOL2 SDF SMILES Flexibase

9421901

Analogs

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Popular Name: 3-cyclopentyl-2-thioxo-5-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]aminomethylene]thiazolidin-4-one 3-cyclopentyl-2-thioxo-5-[[4-(1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	11.79	-14.64	1	6	0	65	385.518	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.28	12.01	-15.66	1	6	0	65	385.518	5	↓ MOL2 SDF SMILES Flexibase

9421919

Analogs

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Popular Name: 3-(2-furylmethyl)-5-[(2-methoxyphenyl)aminomethylene]-2-thioxo-thiazolidin-4-one 3-(2-furylmethyl)-5-[(2-methoxyp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	-0.42	-13.69	1	5	0	56	346.433	5	↓ MOL2 SDF SMILES Flexibase

9421938

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	7.23	-13.62	1	8	0	88	426.516	10	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.95	7.46	-17.25	1	8	0	88	426.516	10	↓ MOL2 SDF SMILES Flexibase

9421953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-2-[4-oxo-5-(4-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-butanoic 3-methyl-2-[4-oxo-5-(4-quinolylm…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	-0.49	-53.08	0	5	-1	75	371.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	-0.4	-73.49	1	5	0	76	372.471	4	↓ MOL2 SDF SMILES Flexibase

9421954

Analogs

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Popular Name: 3-methyl-2-[4-oxo-5-(4-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-butanoic 3-methyl-2-[4-oxo-5-(4-quinolylm…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	-1.17	-50.66	0	5	-1	75	371.463	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	-1.08	-70.5	1	5	0	76	372.471	4	↓ MOL2 SDF SMILES Flexibase

9421965

Analogs

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Popular Name: 3-isopentyl-5-[(4-phenylpiperazin-1-yl)methylene]-2-thioxo-thiazolidin-4-one 3-isopentyl-5-[(4-phenylpiperazi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	-2.68	-10.23	0	4	0	28	375.563	5	↓ MOL2 SDF SMILES Flexibase

9421980

Analogs

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Popular Name: 5-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylaminomethylene)-3-isobutyl-2-thioxo-thiazolidin-4-on 5-(2,5-dioxabicyclo[4.4.0]deca-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	-1.9	-12.16	1	5	0	52	350.465	4	↓ MOL2 SDF SMILES Flexibase

9421989

Analogs

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Popular Name: N-[3-[(3-isobutyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methylamino]phenyl]acetamide N-[3-[(3-isobutyl-4-oxo-2-thioxo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	-2.05	-16.69	2	5	0	63	349.481	5	↓ MOL2 SDF SMILES Flexibase

9422043

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	8.02	-13.13	1	6	0	70	366.464	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.33	8.24	-17.16	1	6	0	70	366.464	8	↓ MOL2 SDF SMILES Flexibase

9422057

Analogs

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Popular Name: 2-[5-[(5-chloro-8-methoxy-2-quinolyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-methyl-butanoic 2-[5-[(5-chloro-8-methoxy-2-quin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	0.51	-60.97	0	6	-1	84	435.934	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	0.36	-55.33	1	6	0	85	436.942	5	↓ MOL2 SDF SMILES Flexibase

9422058

Analogs

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Popular Name: 2-[5-[(5-chloro-8-methoxy-2-quinolyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-methyl-butanoic 2-[5-[(5-chloro-8-methoxy-2-quin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	0.33	-60.84	0	6	-1	84	435.934	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	0.02	-57.31	1	6	0	85	436.942	5	↓ MOL2 SDF SMILES Flexibase

9422113

Analogs

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Popular Name: N-[4-[(3-isopentyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methylamino]phenyl]acetamide N-[4-[(3-isopentyl-4-oxo-2-thiox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	-1.86	-13.89	2	5	0	63	363.508	6	↓ MOL2 SDF SMILES Flexibase

9422153

Analogs

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Popular Name: 4-[(4-oxo-3-phenethyl-2-thioxo-thiazolidin-5-ylidene)methylamino]benzoic 4-[(4-oxo-3-phenethyl-2-thioxo-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	-1.41	-51.91	1	5	-1	74	383.474	6	↓ MOL2 SDF SMILES Flexibase

9422188

Analogs

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Popular Name: 3-(2-furylmethyl)-5-[(4-phenylpiperazin-1-yl)methylene]-2-thioxo-thiazolidin-4-one 3-(2-furylmethyl)-5-[(4-phenylpi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.76	-2.75	-13.65	0	5	0	41	385.514	4	↓ MOL2 SDF SMILES Flexibase

9422224

Analogs

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Popular Name: 4-methylsulfanyl-2-[4-oxo-5-(4-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-butanoic 4-methylsulfanyl-2-[4-oxo-5-(4-q…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	-1.57	-54.89	0	5	-1	75	403.53	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	-1.49	-75.99	1	5	0	76	404.538	6	↓ MOL2 SDF SMILES Flexibase

9422225

Analogs

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Popular Name: 4-methylsulfanyl-2-[4-oxo-5-(4-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-butanoic 4-methylsulfanyl-2-[4-oxo-5-(4-q…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	-1.57	-54.76	0	5	-1	75	403.53	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	-1.49	-77.05	1	5	0	76	404.538	6	↓ MOL2 SDF SMILES Flexibase

9422268

Analogs

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Popular Name: 2-[4-oxo-5-(6-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic 2-[4-oxo-5-(6-quinolylmethylene)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	-1.44	-61.83	0	5	-1	75	405.48	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	-1.35	-71.65	1	5	0	76	406.488	4	↓ MOL2 SDF SMILES Flexibase

9422269

Analogs

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Popular Name: 2-[4-oxo-5-(6-quinolylmethylene)-2-thioxo-thiazolidin-3-yl]-2-phenyl-acetic 2-[4-oxo-5-(6-quinolylmethylene)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	-1.32	-61.82	0	5	-1	75	405.48	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	-1.23	-74.03	1	5	0	76	406.488	4	↓ MOL2 SDF SMILES Flexibase

9422283

Analogs

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Popular Name: 3-methyl-5-(2-quinolylmethylene)-2-thioxo-thiazolidin-4-one 3-methyl-5-(2-quinolylmethylene)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	-1.05	-12.82	0	3	0	34	286.381	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	-1.42	-32.16	1	3	1	36	287.389	1	↓ MOL2 SDF SMILES Flexibase

9422292

Analogs

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Popular Name: 3-phenethyl-5-(6-quinolylmethylene)-2-thioxo-thiazolidin-4-one 3-phenethyl-5-(6-quinolylmethyle…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	-1.3	-13.24	0	3	0	34	376.506	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	-1.2	-42.08	1	3	1	36	377.514	4	↓ MOL2 SDF SMILES Flexibase

9422302

Analogs

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Popular Name: 11-[5-[(3-hydroxyphenyl)aminomethylene]-4-oxo-2-thioxo-thiazolidin-3-yl]undecanoic 11-[5-[(3-hydroxyphenyl)aminomet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	11.37	-54.17	2	6	-1	94	435.591	13	↓ MOL2 SDF SMILES Flexibase

9422341

Analogs

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Popular Name: 2-hydroxy-N-[5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-b 2-hydroxy-N-[5-[(1-methyl-3,4-di…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	-4.96	-19.27	2	6	0	74	425.535	3	↓ MOL2 SDF SMILES Flexibase

9422351

Analogs

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Popular Name: 5-[(3-hydroxyphenyl)aminomethylene]-3-phenethyl-2-thioxo-thiazolidin-4-one 5-[(3-hydroxyphenyl)aminomethyle…

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	-2.96	-12.19	2	4	0	54	356.472	5	↓ MOL2 SDF SMILES Flexibase

33444748

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[(4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylene]-2-thio (5E)-3-[(2R)-2-ethylhexyl]-5-[(4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	14.38	-15.28	0	6	0	60	470.664	8	↓ MOL2 SDF SMILES Flexibase

33444749

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[(4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylene]-2-thio (5E)-3-[(2S)-2-ethylhexyl]-5-[(4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	14.02	-15.03	0	6	0	60	470.664	8	↓ MOL2 SDF SMILES Flexibase

33444751

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[(9-methyl-4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylen (5E)-3-[(2R)-2-ethylhexyl]-5-[(9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	15.15	-14.84	0	6	0	60	484.691	8	↓ MOL2 SDF SMILES Flexibase

33444753

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[(9-methyl-4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylen (5E)-3-[(2S)-2-ethylhexyl]-5-[(9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	14.76	-14.6	0	6	0	60	484.691	8	↓ MOL2 SDF SMILES Flexibase

33444755

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylen (5E)-3-[(2R)-2-ethylhexyl]-5-[(7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	15.04	-14.33	0	6	0	60	484.691	8	↓ MOL2 SDF SMILES Flexibase

33444757

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[(7-methyl-4-oxo-2-pyrrolidin-1-yl-pyrido[1,2-a]pyrimidin-3-yl)methylen (5E)-3-[(2S)-2-ethylhexyl]-5-[(7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	14.66	-14.12	0	6	0	60	484.691	8	↓ MOL2 SDF SMILES Flexibase

33444759

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[[2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene] (5E)-3-[(2R)-2-ethylhexyl]-5-[[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.50	15.68	-15.44	0	6	0	60	498.718	8	↓ MOL2 SDF SMILES Flexibase

33444761

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[[2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene] (5E)-3-[(2S)-2-ethylhexyl]-5-[[2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.50	15.25	-15.54	0	6	0	60	498.718	8	↓ MOL2 SDF SMILES Flexibase

33444763

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[[9-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]m (5E)-3-[(2R)-2-ethylhexyl]-5-[[9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.90	16.62	-15.08	0	6	0	60	512.745	8	↓ MOL2 SDF SMILES Flexibase

33444765

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[[9-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]m (5E)-3-[(2S)-2-ethylhexyl]-5-[[9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.90	16.68	-14.04	0	6	0	60	512.745	8	↓ MOL2 SDF SMILES Flexibase

33444767

Analogs

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Popular Name: (5E)-3-[(2R)-2-ethylhexyl]-5-[[7-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]m (5E)-3-[(2R)-2-ethylhexyl]-5-[[7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.90	16.46	-14.7	0	6	0	60	512.745	8	↓ MOL2 SDF SMILES Flexibase

33444769

Analogs

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Popular Name: (5E)-3-[(2S)-2-ethylhexyl]-5-[[7-methyl-2-(4-methyl-1-piperidyl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]m (5E)-3-[(2S)-2-ethylhexyl]-5-[[7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.90	16.51	-13.89	0	6	0	60	512.745	8	↓ MOL2 SDF SMILES Flexibase

33444771

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene]-3-[(2R) (5E)-5-[[2-[(2R,6S)-2,6-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	13.65	-16.86	0	7	0	69	514.717	8	↓ MOL2 SDF SMILES Flexibase

33444773

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene]-3-[(2S) (5E)-5-[[2-[(2R,6S)-2,6-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.93	14.17	-14.65	0	7	0	69	514.717	8	↓ MOL2 SDF SMILES Flexibase

33444775

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene (5E)-5-[[2-[(2R,6S)-2,6-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.33	14.72	-14.99	0	7	0	69	528.744	8	↓ MOL2 SDF SMILES Flexibase

33444777

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene (5E)-5-[[2-[(2R,6S)-2,6-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.33	14.67	-13.94	0	7	0	69	528.744	8	↓ MOL2 SDF SMILES Flexibase

33444779

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene (5E)-5-[[2-[(2R,6S)-2,6-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.33	14.29	-16.08	0	7	0	69	528.744	8	↓ MOL2 SDF SMILES Flexibase

33444781

Analogs

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Popular Name: (5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]methylene (5E)-5-[[2-[(2R,6S)-2,6-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.33	14.82	-13.6	0	7	0	69	528.744	8	↓ MOL2 SDF SMILES Flexibase

33444782

Analogs

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Popular Name: 1-[3-[(E)-(3-allyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-7-methyl-4-oxo-pyrido[1,2-a]pyrimidi 1-[3-[(E)-(3-allyl-4-oxo-2-thiox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	8.47	-21.53	2	8	0	103	469.592	5	↓ MOL2 SDF SMILES Flexibase

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