ZINC 12

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)	1.70	11.07	-15.75	2	8	0	99	495.008	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	11.21	-21.85	2	8	0	99	495.008	3	↓ MOL2 SDF SMILES Flexibase

20358247

Analogs

34829343

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-5-imino-6-[[1-(o-tolylmethyl)indol-3-yl]methylene]-2-[2-oxo-2-(1-piperidyl)ethyl]-[1,3,4]thiadi (6E)-5-imino-6-[[1-(o-tolylmethy…

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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)	2.95	13.03	-13.64	2	8	0	99	524.65	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	12.98	-19.06	2	8	0	99	524.65	4	↓ MOL2 SDF SMILES Flexibase

20358262

Analogs

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Popular Name: (Z)-4-((5-imino-2-(2-morpholino-2-oxoethyl)-7-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl)phenyl 4-methylbenzoate (Z)-4-((5-imino-2-(2-morpholino-…

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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)	1.99	9.71	-16.78	2	10	0	130	517.567	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	9.75	-24.36	2	10	0	130	517.567	5	↓ MOL2 SDF SMILES Flexibase

20358276

Analogs

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Popular Name: (Z)-5-imino-2-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-6-(4-(2-(o-tolyloxy)ethoxy)benzylidene)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-5-imino-2-(2-oxo-2-(pyrrolid…

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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)	2.37	10.31	-15.6	2	9	0	113	517.611	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	10.37	-22.51	2	9	0	113	517.611	7	↓ MOL2 SDF SMILES Flexibase

20358314

Analogs

33773575

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Popular Name: (6E)-5-imino-6-[[1-(2-methoxy-5-methyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-2-[2-oxo-2-(1-pip (6E)-5-imino-6-[[1-(2-methoxy-5-…

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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)	2.22	11.25	-15.59	2	9	0	108	518.643	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	11.24	-18.88	2	9	0	108	518.643	4	↓ MOL2 SDF SMILES Flexibase

20358331

Analogs

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Popular Name: (Z)-5-imino-6-(4-((3-methylbenzyl)oxy)benzylidene)-2-(2-morpholino-2-oxoethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-5-imino-6-(4-((3-methylbenzy…

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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)	1.75	8.81	-14.72	2	9	0	113	503.584	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.85	-22.18	2	9	0	113	503.584	5	↓ MOL2 SDF SMILES Flexibase

20358334

Analogs

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Popular Name: (Z)-4-((5-imino-2-(2-morpholino-2-oxoethyl)-7-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl)phenyl 3-methylbenzoate (Z)-4-((5-imino-2-(2-morpholino-…

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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)	1.96	9.7	-17.04	2	10	0	130	517.567	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	9.74	-24.55	2	10	0	130	517.567	5	↓ MOL2 SDF SMILES Flexibase

20358356

Analogs

33698277

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Popular Name: (6E)-6-[[1-(3-chloro-2-methyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-5-imino-2-[2-oxo-2-(1-pipe (6E)-6-[[1-(3-chloro-2-methyl-ph…

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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)	2.60	12.44	-13.62	2	8	0	99	523.062	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	12.37	-18.19	2	8	0	99	523.062	3	↓ MOL2 SDF SMILES Flexibase

20358371

Analogs

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Popular Name: (Z)-5-imino-6-(4-((2-methylbenzyl)oxy)benzylidene)-2-(2-morpholino-2-oxoethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-5-imino-6-(4-((2-methylbenzy…

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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)	1.72	8.83	-14.66	2	9	0	113	503.584	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	8.95	-22.06	2	9	0	113	503.584	5	↓ MOL2 SDF SMILES Flexibase

20358385

Analogs

33911985

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-2-[2-oxo-2-(1-piperidyl)eth (6E)-5-imino-6-[[1-(4-methoxyphe…

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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)	1.42	10.38	-14.59	2	9	0	108	504.616	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	10.4	-18.5	2	9	0	108	504.616	4	↓ MOL2 SDF SMILES Flexibase

20358394

Analogs

4464518

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-5-imino-2-[2-oxo-2-(1-piperidyl)ethyl]-6-(p-tolylmethylene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin- (6E)-5-imino-2-[2-oxo-2-(1-piper…

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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)	1.18	7.64	-11.58	2	7	0	94	395.488	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	7.46	-15.15	2	7	0	94	395.488	2	↓ MOL2 SDF SMILES Flexibase

20358426

Analogs

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Popular Name: (Z)-5-imino-6-(4-(naphthalen-1-ylmethoxy)benzylidene)-2-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-5-imino-6-(4-(naphthalen-1-y…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	12.11	-15.06	2	8	104	523.618	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	12.18	-22.15	2	8	104	523.618	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	12.07	-18.24	2	8	104	523.618	5	↓ MOL2 SDF SMILES Flexibase

20358516

Analogs

33726672

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-6-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-5-imino-2-(2-morpholino-2-oxo-ethyl)-[1,3,4]thiad (6E)-6-[(4-hydroxy-3,5-dimethoxy…

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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)	-0.97	1.64	-16.4	3	11	0	142	459.484	4	↓ MOL2 SDF SMILES Flexibase

20358531

Analogs

33739348

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-5-imino-6-[(4-methoxyphenyl)methylene]-2-(2-morpholino-2-oxo-ethyl)-[1,3,4]thiadiazolo[3,2-a]py (6E)-5-imino-6-[(4-methoxyphenyl…

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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)	-0.27	3.88	-14.26	2	9	0	113	413.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	3.58	-15.8	2	9	0	113	413.459	3	↓ MOL2 SDF SMILES Flexibase

20358622

Analogs

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Popular Name: (Z)-5-imino-6-((2-methyl-1H-indol-3-yl)methylene)-2-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-5-imino-6-((2-methyl-1H-indo…

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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)	0.60	7.18	-16.11	3	8	0	110	420.498	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	7.2	-24.82	3	8	0	110	420.498	2	↓ MOL2 SDF SMILES Flexibase

20358787

Analogs

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Popular Name: (Z)-6-(3-allyl-4-hydroxy-5-methoxybenzylidene)-5-imino-2-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(3-allyl-4-hydroxy-5-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)	0.55	5.7	-14.72	3	9	0	124	453.524	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	5.65	-17.15	3	9	0	124	453.524	5	↓ MOL2 SDF SMILES Flexibase

20358822

Analogs

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Popular Name: (Z)-6-(4-((2-fluorobenzyl)oxy)benzylidene)-5-imino-2-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7(6H)-one (Z)-6-(4-((2-fluorobenzyl)oxy)be…

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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)	2.00	9.96	-14.39	2	8	0	104	491.548	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	9.97	-21.06	2	8	0	104	491.548	5	↓ MOL2 SDF SMILES Flexibase

20358875

Analogs

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Popular Name: (6E)-5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-2-[2-oxo-2-(1-piperidyl)eth (6E)-5-imino-6-[[1-(2-methoxyphe…

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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)	1.58	10.54	-16.18	2	9	0	108	504.616	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	10.54	-19.29	2	9	0	108	504.616	4	↓ MOL2 SDF SMILES Flexibase

20358889

Analogs

33714996

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Popular Name: (6E)-6-[[1-(4-ethoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-5-imino-2-(2-morpholino-2-oxo-ethyl) (6E)-6-[[1-(4-ethoxyphenyl)-2,5-…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	8.96	-15.37	2	10	118	520.615	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	8.95	-19.36	2	10	118	520.615	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	8.86	-15.89	2	10	118	520.615	5	↓ MOL2 SDF SMILES Flexibase

20358954

Analogs

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Popular Name: (6E)-6-[[5-(4-chlorophenyl)sulfanyl-2-furyl]methylene]-5-imino-2-(2-morpholino-2-oxo-ethyl)-[1,3,4]t (6E)-6-[[5-(4-chlorophenyl)sulfa…

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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)	1.86	7.93	-15.41	2	9	0	117	516.004	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	8.14	-20.67	2	9	0	117	516.004	4	↓ MOL2 SDF SMILES Flexibase

1784641

Analogs

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Popular Name: (2E,6Z)-6-[3-chloro-5-ethoxy-4-(2-fluorobenzyl)oxy-benzylidene]-5-imino-2-propylidene-3H-[1,3,4]thia (2E,6Z)-6-[3-chloro-5-ethoxy-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)	3.89	11.31	-12.63	2	7	0	92	500.983	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	11.26	-49.8	3	7	1	94	501.991	7	↓ MOL2 SDF SMILES Flexibase

1784913

Analogs

4464518

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,6Z)-6-[4-(dimethylamino)benzylidene]-2-heptylidene-5-imino-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin (2Z,6Z)-6-[4-(dimethylamino)benz…

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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)	3.53	9.83	-11.75	2	6	0	77	397.548	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	9.77	-42.87	3	6	1	79	398.556	7	↓ MOL2 SDF SMILES Flexibase

1786953

Analogs

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Popular Name: (6Z)-6-[[5-(2,4-dichlorophenyl)-2-furyl]methylene]-5-imino-2-isopropylidene-3H-[1,3,4]thiadiazolo[3, (6Z)-6-[[5-(2,4-dichlorophenyl)-…

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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	10.27	-15.94	2	6	0	87	433.32	2	↓ MOL2 SDF SMILES Flexibase

1788286

Analogs

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Popular Name: (2E,6Z)-5-imino-6-[[1-[2-(2-isopropyl-5-methyl-phenoxy)ethyl]indol-3-yl]methylene]-2-propylidene-3H- (2E,6Z)-5-imino-6-[[1-[2-(2-isop…

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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)	4.67	14.25	-12.16	2	7	0	88	513.667	7	↓ MOL2 SDF SMILES Flexibase

1789421

Analogs

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Popular Name: (2Z,6Z)-5-imino-6-[4-[2-(2-methylphenoxy)ethoxy]benzylidene]-2-propylidene-3H-[1,3,4]thiadiazolo[3,2 (2Z,6Z)-5-imino-6-[4-[2-(2-methy…

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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)	3.49	10.12	-15.26	2	7	0	92	448.548	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	10.06	-49.03	3	7	1	94	449.556	7	↓ MOL2 SDF SMILES Flexibase

1790161

Analogs

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Popular Name: (6Z)-6-[[1-[2-(4-tert-butylphenoxy)ethyl]indol-3-yl]methylene]-5-imino-2-isopropylidene-3H-[1,3,4]th (6Z)-6-[[1-[2-(4-tert-butylpheno…

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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)	4.90	13.71	-12.1	2	7	0	88	513.667	6	↓ MOL2 SDF SMILES Flexibase

1790926

Analogs

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Popular Name: (6E)-6-[[2,5-dimethyl-1-(2-methyl-5-nitro-phenyl)pyrrol-3-yl]methylene]-5-imino-2-isopropylidene-3H- (6E)-6-[[2,5-dimethyl-1-(2-methy…

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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)	2.68	11.67	-15.48	2	9	0	125	450.524	3	↓ MOL2 SDF SMILES Flexibase

1790928

Analogs

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Popular Name: (6Z)-6-[[2,5-dimethyl-1-(2-methyl-5-nitro-phenyl)pyrrol-3-yl]methylene]-5-imino-2-isopropylidene-3H- (6Z)-6-[[2,5-dimethyl-1-(2-methy…

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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)	2.68	11.83	-15.53	2	9	0	125	450.524	3	↓ MOL2 SDF SMILES Flexibase

1791637

Analogs

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Popular Name: (2Z,6Z)-6-[4-(2-chlorobenzyl)oxybenzylidene]-5-imino-2-propylidene-3H-[1,3,4]thiadiazolo[3,2-a]pyrim (2Z,6Z)-6-[4-(2-chlorobenzyl)oxy…

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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)	3.63	10.19	-11.85	2	6	0	83	438.94	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	10.13	-45.41	3	6	1	85	439.948	5	↓ MOL2 SDF SMILES Flexibase

1791780

Analogs

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Popular Name: (2Z,6Z)-6-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxy-benzylidene]-5-imino-2-propylidene-3H-[1,3,4] (2Z,6Z)-6-[4-[2-(3,4-dimethylphe…

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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)	3.51	10.51	-17.06	2	8	0	102	492.601	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	10.45	-51.62	3	8	1	103	493.609	8	↓ MOL2 SDF SMILES Flexibase

37492421

Analogs

2179961

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-5-imino-2-isopropylidene-6-[(5-phenyl-2-furyl)methylene]-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin- (6E)-5-imino-2-isopropylidene-6-…

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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)	2.47	8.35	-12.86	2	6	0	87	364.43	2	↓ MOL2 SDF SMILES Flexibase

37492496

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)	2.64	8.97	-15.24	2	8	0	113	422.466	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 71427
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 71427 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71427&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "71427"        

    });
</script>

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