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)	4.57	10.51	-7.59	0	4	0	47	367.518	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.57	12.77	-44.78	1	4	1	49	368.526	2	↓ MOL2 SDF SMILES Flexibase

20237947

Analogs

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Popular Name: (8R)-3-cyclohexyl-6-oxo-8-(p-tolyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (8R)-3-cyclohexyl-6-oxo-8-(p-tol…

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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)	4.57	10.52	-7.88	0	4	0	47	367.518	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.57	12.7	-45.02	1	4	1	49	368.526	2	↓ MOL2 SDF SMILES Flexibase

20237968

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(o-tolyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (8S)-3-cyclohexyl-8-(o-tolyl)-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)	4.05	10.33	-7.94	0	4	0	47	367.518	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	12.63	-45.65	1	4	1	49	368.526	2	↓ MOL2 SDF SMILES Flexibase

20237970

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(o-tolyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (8R)-3-cyclohexyl-8-(o-tolyl)-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)	4.05	10.07	-7.42	0	4	0	47	367.518	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.05	12.18	-44.96	1	4	1	49	368.526	2	↓ MOL2 SDF SMILES Flexibase

20237979

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbo (8S)-3-cyclohexyl-8-(4-fluorophe…

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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)	4.28	9.82	-8.73	0	4	0	47	371.481	2	↓ MOL2 SDF SMILES Flexibase

20237981

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbo (8R)-3-cyclohexyl-8-(4-fluorophe…

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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)	4.28	9.88	-8.71	0	4	0	47	371.481	2	↓ MOL2 SDF SMILES Flexibase

20237990

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbo (8S)-3-cyclohexyl-8-(4-ethoxyphe…

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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)	4.55	10.07	-8.95	0	5	0	57	397.544	4	↓ MOL2 SDF SMILES Flexibase

20237993

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbo (8R)-3-cyclohexyl-8-(4-ethoxyphe…

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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)	4.55	10.08	-9.25	0	5	0	57	397.544	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	12.25	-47.63	1	5	1	58	398.552	4	↓ MOL2 SDF SMILES Flexibase

20238007

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8S)-3-cyclohexyl-8-(4-ethylphen…

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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)	5.03	11.19	-7.73	0	4	0	47	381.545	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.03	13.46	-45.33	1	4	1	49	382.553	3	↓ MOL2 SDF SMILES Flexibase

20238010

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8R)-3-cyclohexyl-8-(4-ethylphen…

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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)	5.03	11.28	-7.77	0	4	0	47	381.545	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.03	13.46	-44.92	1	4	1	49	382.553	3	↓ MOL2 SDF SMILES Flexibase

20238020

Analogs

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Popular Name: (8R)-8-(2-chlorophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbo (8R)-8-(2-chlorophenyl)-3-cycloh…

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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)	4.28	10.21	-7.56	0	4	0	47	387.936	2	↓ MOL2 SDF SMILES Flexibase

20238023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(2-chlorophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbo (8S)-8-(2-chlorophenyl)-3-cycloh…

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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)	4.28	9.65	-7.2	0	4	0	47	387.936	2	↓ MOL2 SDF SMILES Flexibase

20238032

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(4-hydroxy-3-methoxy-phenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadia (8S)-3-cyclohexyl-8-(4-hydroxy-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)	3.46	6.85	-13.72	1	6	0	77	399.516	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	9.12	-53.77	2	6	1	78	400.524	3	↓ MOL2 SDF SMILES Flexibase

20238035

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(4-hydroxy-3-methoxy-phenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadia (8R)-3-cyclohexyl-8-(4-hydroxy-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)	3.46	6.58	-13.6	1	6	0	77	399.516	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	8.69	-52.23	2	6	1	78	400.524	3	↓ MOL2 SDF SMILES Flexibase

20238066

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(4-ethoxy-3-methoxy-phenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiaz (8S)-3-cyclohexyl-8-(4-ethoxy-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)	4.14	9.95	-11.56	0	6	0	66	427.57	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	12.2	-51.46	1	6	1	67	428.578	5	↓ MOL2 SDF SMILES Flexibase

20238069

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(4-ethoxy-3-methoxy-phenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiaz (8R)-3-cyclohexyl-8-(4-ethoxy-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)	4.14	9.61	-11.57	0	6	0	66	427.57	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	11.71	-50.61	1	6	1	67	428.578	5	↓ MOL2 SDF SMILES Flexibase

20238094

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8S)-3-cyclohexyl-8-(3-nitrophen…

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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)	4.05	10.42	-11.67	0	7	0	93	398.488	3	↓ MOL2 SDF SMILES Flexibase

20238097

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8R)-3-cyclohexyl-8-(3-nitrophen…

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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)	4.05	10.62	-11.46	0	7	0	93	398.488	3	↓ MOL2 SDF SMILES Flexibase

20238123

Analogs

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Popular Name: (8S)-3-cyclohexyl-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (8S)-3-cyclohexyl-6-oxo-8-phenyl…

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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)	4.12	9.78	-7.59	0	4	0	47	353.491	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	12.05	-44.81	1	4	1	49	354.499	2	↓ MOL2 SDF SMILES Flexibase

20238126

Analogs

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Popular Name: (8R)-3-cyclohexyl-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (8R)-3-cyclohexyl-6-oxo-8-phenyl…

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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)	4.12	9.46	-7.35	0	4	0	47	353.491	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	11.56	-44.83	1	4	1	49	354.499	2	↓ MOL2 SDF SMILES Flexibase

20238171

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(2-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8S)-3-cyclohexyl-8-(2-nitrophen…

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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	10.34	-11.62	0	7	0	93	398.488	3	↓ MOL2 SDF SMILES Flexibase

20238174

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(2-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8R)-3-cyclohexyl-8-(2-nitrophen…

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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	10.04	-11.69	0	7	0	93	398.488	3	↓ MOL2 SDF SMILES Flexibase

20238183

Analogs

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Popular Name: (8R)-8-(2-chloro-6-fluoro-phenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazi (8R)-8-(2-chloro-6-fluoro-phenyl…

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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)	4.39	9.39	-7.91	0	4	0	47	405.926	2	↓ MOL2 SDF SMILES Flexibase

20238186

Analogs

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Popular Name: (8S)-8-(2-chloro-6-fluoro-phenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazi (8S)-8-(2-chloro-6-fluoro-phenyl…

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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)	4.39	9.42	-7.55	0	4	0	47	405.926	2	↓ MOL2 SDF SMILES Flexibase

20238189

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(2,3-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9- (8S)-3-cyclohexyl-8-(2,3-dimetho…

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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)	3.47	9.12	-10.6	0	6	0	66	413.543	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	11.41	-50.81	1	6	1	67	414.551	4	↓ MOL2 SDF SMILES Flexibase

20238192

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(2,3-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9- (8R)-3-cyclohexyl-8-(2,3-dimetho…

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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)	3.47	9.3	-8.95	0	6	0	66	413.543	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	11.44	-49.27	1	6	1	67	414.551	4	↓ MOL2 SDF SMILES Flexibase

20238201

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(4-isopropylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-ca (8S)-3-cyclohexyl-8-(4-isopropyl…

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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)	5.63	11.68	-7.43	0	4	0	47	395.572	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.63	14.14	-44.44	1	4	1	49	396.58	3	↓ MOL2 SDF SMILES Flexibase

20238204

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(4-isopropylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-ca (8R)-3-cyclohexyl-8-(4-isopropyl…

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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)	5.63	11.75	-7.38	0	4	0	47	395.572	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.63	14.14	-44.44	1	4	1	49	396.58	3	↓ MOL2 SDF SMILES Flexibase

20238225

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8S)-3-cyclohexyl-8-(4-nitrophen…

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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)	4.08	10.51	-12.64	0	7	0	93	398.488	3	↓ MOL2 SDF SMILES Flexibase

20238228

Analogs

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Popular Name: (8R)-3-cyclohexyl-8-(4-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8R)-3-cyclohexyl-8-(4-nitrophen…

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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)	4.08	10.52	-12.96	0	7	0	93	398.488	3	↓ MOL2 SDF SMILES Flexibase

20238243

Analogs

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Popular Name: (8S)-3-cyclohexyl-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9- (8S)-3-cyclohexyl-8-(2,4-dimetho…

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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)	3.69	8.43	-9.11	0	6	0	66	413.543	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	10.89	-48.43	1	6	1	67	414.551	4	↓ MOL2 SDF SMILES Flexibase

20238246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-cyclohexyl-8-(2,4-dimethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9- (8R)-3-cyclohexyl-8-(2,4-dimetho…

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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)	3.69	7.9	-9.31	0	6	0	66	413.543	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	10.35	-47.14	1	6	1	67	414.551	4	↓ MOL2 SDF SMILES Flexibase

20238249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine (8S)-3-cyclohexyl-6-oxo-8-(3,4,5…

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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)	3.75	8.79	-13.32	0	7	0	75	443.569	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	11.06	-53.79	1	7	1	76	444.577	5	↓ MOL2 SDF SMILES Flexibase

20238251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-3-cyclohexyl-6-oxo-8-(3,4,5-trimethoxyphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine (8R)-3-cyclohexyl-6-oxo-8-(3,4,5…

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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)	3.75	8.67	-13.18	0	7	0	75	443.569	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	10.77	-54.16	1	7	1	76	444.577	5	↓ MOL2 SDF SMILES Flexibase

20238284

Analogs

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Popular Name: (8S)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8S)-8-(4-bromophenyl)-3-cyclohe…

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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	10.38	-8.1	0	4	0	47	432.387	2	↓ MOL2 SDF SMILES Flexibase

20238287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(4-bromophenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbon (8R)-8-(4-bromophenyl)-3-cyclohe…

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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	10.44	-8.08	0	4	0	47	432.387	2	↓ MOL2 SDF SMILES Flexibase

20238313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(5-bromo-2-methoxy-phenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazi (8S)-8-(5-bromo-2-methoxy-phenyl…

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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)	4.44	9.77	-8.35	0	5	0	57	462.413	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	12.03	-44.41	1	5	1	58	463.421	3	↓ MOL2 SDF SMILES Flexibase

20238316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(5-bromo-2-methoxy-phenyl)-3-cyclohexyl-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazi (8R)-8-(5-bromo-2-methoxy-phenyl…

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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)	4.44	10	-7.88	0	5	0	57	462.413	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	12.19	-42.61	1	5	1	58	463.421	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68396
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 = 68396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68396&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": "68396"        

    });
</script>

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