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ZINC Item

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65491532

Analogs

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Popular Name: (8S)-2-amino-8-(3,4-dimethylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(3,4-dimethylphen…

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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)	2.36	4.6	-9.04	3	4	0	68	287.388	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	5.03	-37.82	4	4	1	69	288.396	1	↓ MOL2 SDF SMILES Flexibase

65491535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-amino-8-(3,4-dimethylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(3,4-dimethylphen…

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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)	2.36	4.6	-9.04	3	4	0	68	287.388	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	5.02	-37.8	4	4	1	69	288.396	1	↓ MOL2 SDF SMILES Flexibase

65493026

Analogs

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Popular Name: (8S)-2-(dimethylamino)-8-(5-isopropyl-2-methoxy-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8S)-2-(dimethylamino)-8-(5-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)	3.65	7.38	-10.76	1	5	0	54	359.495	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	7.76	-35.11	2	5	1	56	360.503	4	↓ MOL2 SDF SMILES Flexibase

65493028

Analogs

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Popular Name: (8R)-2-(dimethylamino)-8-(5-isopropyl-2-methoxy-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8R)-2-(dimethylamino)-8-(5-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)	3.65	7.38	-10.74	1	5	0	54	359.495	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	7.76	-34.99	2	5	1	56	360.503	4	↓ MOL2 SDF SMILES Flexibase

65493906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-2-(dimethylamino)-8-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8S)-2-(dimethylamino)-8-[3-(pyr…

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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)	2.17	7.67	-13.32	1	6	0	63	367.478	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.12	-37.66	2	6	1	64	368.486	4	↓ MOL2 SDF SMILES Flexibase

65493909

Analogs

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Popular Name: (8R)-2-(dimethylamino)-8-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8R)-2-(dimethylamino)-8-[3-(pyr…

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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)	2.17	7.67	-13.58	1	6	0	63	367.478	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.11	-40.03	2	6	1	64	368.486	4	↓ MOL2 SDF SMILES Flexibase

65493939

Analogs

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Popular Name: (8S)-2-amino-8-(2,4-dimethoxy-3-methyl-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(2,4-dimethoxy-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)	1.95	2.84	-11.73	3	6	0	86	333.413	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	3.26	-43.01	4	6	1	88	334.421	3	↓ MOL2 SDF SMILES Flexibase

65493942

Analogs

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Popular Name: (8R)-2-amino-8-(2,4-dimethoxy-3-methyl-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(2,4-dimethoxy-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)	1.95	2.89	-11.3	3	6	0	86	333.413	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	3.31	-40.6	4	6	1	88	334.421	3	↓ MOL2 SDF SMILES Flexibase

65500157

Analogs

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Popular Name: (8S)-2-morpholino-8-(2,4,5-trifluorophenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-morpholino-8-(2,4,5-trifl…

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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)	2.34	5.84	-10.32	1	5	0	54	383.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.23	-40.73	2	5	1	56	384.403	2	↓ MOL2 SDF SMILES Flexibase

65500162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-morpholino-8-(2,4,5-trifluorophenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-morpholino-8-(2,4,5-trifl…

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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)	2.34	5.84	-10.27	1	5	0	54	383.395	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	6.23	-40.75	2	5	1	56	384.403	2	↓ MOL2 SDF SMILES Flexibase

65500625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8S)-6-oxo-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-8-yl]methyl]-1,3-benzoxazol 3-[[(8S)-6-oxo-2-pyrrolidin-1-yl…

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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)	1.89	7.54	-18.71	1	7	0	80	384.461	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	7.95	-45.53	2	7	1	82	385.469	3	↓ MOL2 SDF SMILES Flexibase

65500628

Analogs

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Popular Name: 3-[[(8R)-6-oxo-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-8-yl]methyl]-1,3-benzoxazol 3-[[(8R)-6-oxo-2-pyrrolidin-1-yl…

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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)	1.89	7.62	-16.29	1	7	0	80	384.461	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	8.03	-44.43	2	7	1	82	385.469	3	↓ MOL2 SDF SMILES Flexibase

65501380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-2-amino-8-(2-methoxy-3-pyridyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(2-methoxy-3-pyri…

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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)	0.64	0.19	-12.39	3	6	0	90	290.348	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	0.61	-42.24	4	6	1	91	291.356	2	↓ MOL2 SDF SMILES Flexibase

65501382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-amino-8-(2-methoxy-3-pyridyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(2-methoxy-3-pyri…

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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)	0.64	0.19	-12.38	3	6	0	90	290.348	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	0.61	-42.23	4	6	1	91	291.356	2	↓ MOL2 SDF SMILES Flexibase

65502403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-2-amino-8-(4-methoxy-2,5-dimethyl-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(4-methoxy-2,5-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)	2.34	3.94	-10.14	3	5	0	77	317.414	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	4.36	-39.64	4	5	1	78	318.422	2	↓ MOL2 SDF SMILES Flexibase

65502408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-amino-8-(4-methoxy-2,5-dimethyl-phenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(4-methoxy-2,5-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)	2.34	3.97	-9.96	3	5	0	77	317.414	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	4.39	-39.59	4	5	1	78	318.422	2	↓ MOL2 SDF SMILES Flexibase

65503919

Analogs

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Popular Name: (8S)-8-(4-allyloxy-3-chloro-5-methoxy-phenyl)-2-amino-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-8-(4-allyloxy-3-chloro-5-me…

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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)	2.62	4.74	-11.73	3	6	0	86	379.869	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	5.17	-42.79	4	6	1	88	380.877	5	↓ MOL2 SDF SMILES Flexibase

65503924

Analogs

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Popular Name: (8R)-8-(4-allyloxy-3-chloro-5-methoxy-phenyl)-2-amino-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-8-(4-allyloxy-3-chloro-5-me…

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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)	2.62	4.74	-11.75	3	6	0	86	379.869	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	5.17	-43.59	4	6	1	88	380.877	5	↓ MOL2 SDF SMILES Flexibase

65505551

Analogs

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Popular Name: (8S)-2-amino-8-(3-methylbenzothiophen-2-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(3-methylbenzothi…

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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)	3.11	5.53	-10.35	3	4	0	68	329.45	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	5.95	-38.24	4	4	1	69	330.458	1	↓ MOL2 SDF SMILES Flexibase

65505555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-amino-8-(3-methylbenzothiophen-2-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(3-methylbenzothi…

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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)	3.11	5.53	-10.36	3	4	0	68	329.45	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	5.95	-38.18	4	4	1	69	330.458	1	↓ MOL2 SDF SMILES Flexibase

65506789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(4-allyloxy-3-methoxy-phenyl)-2-(dimethylamino)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-8-(4-allyloxy-3-methoxy-phe…

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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)	2.44	6.76	-12.67	1	6	0	64	373.478	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.16	-39.95	2	6	1	65	374.486	6	↓ MOL2 SDF SMILES Flexibase

65506791

Analogs

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Popular Name: (8R)-8-(4-allyloxy-3-methoxy-phenyl)-2-(dimethylamino)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-8-(4-allyloxy-3-methoxy-phe…

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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)	2.44	6.76	-12.71	1	6	0	64	373.478	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.17	-40.2	2	6	1	65	374.486	6	↓ MOL2 SDF SMILES Flexibase

65507133

Analogs

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Popular Name: (8S)-8-(5-chloro-1,3-dimethyl-pyrazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepi (8S)-8-(5-chloro-1,3-dimethyl-py…

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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	5.9	-10.5	1	6	0	63	365.89	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	6.3	-33.52	2	6	1	64	366.898	2	↓ MOL2 SDF SMILES Flexibase

65507136

Analogs

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Popular Name: (8R)-8-(5-chloro-1,3-dimethyl-pyrazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepi (8R)-8-(5-chloro-1,3-dimethyl-py…

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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	5.9	-10.52	1	6	0	63	365.89	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.95	6.31	-33.64	2	6	1	64	366.898	2	↓ MOL2 SDF SMILES Flexibase

65507961

Analogs

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Popular Name: (8S)-8-(2-methoxy-3-pyridyl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-8-(2-methoxy-3-pyridyl)-2-p…

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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)	1.66	4.16	-12.72	1	6	0	67	344.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	4.58	-37.12	2	6	1	69	345.448	3	↓ MOL2 SDF SMILES Flexibase

65507963

Analogs

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Popular Name: (8R)-8-(2-methoxy-3-pyridyl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-8-(2-methoxy-3-pyridyl)-2-p…

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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)	1.66	4.16	-12.67	1	6	0	67	344.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	4.58	-37.17	2	6	1	69	345.448	3	↓ MOL2 SDF SMILES Flexibase

65508420

Analogs

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Popular Name: (8S)-2-amino-8-[2-(4-chlorophenyl)pyrimidin-5-yl]-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-[2-(4-chloropheny…

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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)	2.21	5.17	-11.46	3	6	0	94	371.853	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	5.6	-44.1	4	6	1	95	372.861	2	↓ MOL2 SDF SMILES Flexibase

65508422

Analogs

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Popular Name: (8R)-2-amino-8-[2-(4-chlorophenyl)pyrimidin-5-yl]-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-[2-(4-chloropheny…

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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)	2.21	5.17	-11.44	3	6	0	94	371.853	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	5.6	-44.13	4	6	1	95	372.861	2	↓ MOL2 SDF SMILES Flexibase

65508766

Analogs

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Popular Name: (8S)-2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-(dimethylamino)-8-(2,4,5-…

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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)	3.35	7.83	-9.2	1	4	0	45	329.469	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.25	-34.29	2	4	1	46	330.477	2	↓ MOL2 SDF SMILES Flexibase

65508767

Analogs

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Popular Name: (8R)-2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-(dimethylamino)-8-(2,4,5-…

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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)	3.35	7.8	-9.37	1	4	0	45	329.469	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.22	-34.22	2	4	1	46	330.477	2	↓ MOL2 SDF SMILES Flexibase

65508820

Analogs

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Popular Name: (8S)-2-(dimethylamino)-8-[4-(pyrazol-1-ylmethyl)phenyl]-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8S)-2-(dimethylamino)-8-[4-(pyr…

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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)	2.19	7.68	-13.74	1	6	0	63	367.478	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.13	-36.66	2	6	1	64	368.486	4	↓ MOL2 SDF SMILES Flexibase

65508822

Analogs

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Popular Name: (8R)-2-(dimethylamino)-8-[4-(pyrazol-1-ylmethyl)phenyl]-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-on (8R)-2-(dimethylamino)-8-[4-(pyr…

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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)	2.19	7.67	-13.93	1	6	0	63	367.478	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.12	-38.68	2	6	1	64	368.486	4	↓ MOL2 SDF SMILES Flexibase

65526288

Analogs

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Popular Name: (8S)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(2,2-difluoro-1,3…

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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)	2.05	2.48	-11.71	3	6	0	86	339.323	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	2.91	-46.13	4	6	1	88	340.331	1	↓ MOL2 SDF SMILES Flexibase

65526289

Analogs

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Popular Name: (8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(2,2-difluoro-1,3…

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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)	2.05	2.48	-11.72	3	6	0	86	339.323	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	2.9	-46.05	4	6	1	88	340.331	1	↓ MOL2 SDF SMILES Flexibase

65526457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-amino-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6- (8R)-2-amino-8-(4,5,6,7-tetrahyd…

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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)	1.43	3.24	-11.59	3	5	0	81	320.443	1	↓ MOL2 SDF SMILES Flexibase

65526458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-2-amino-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6- (8S)-2-amino-8-(4,5,6,7-tetrahyd…

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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)	1.43	3.24	-11.58	3	5	0	81	320.443	1	↓ MOL2 SDF SMILES Flexibase

65526697

Analogs

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Popular Name: (8S)-2-amino-8-(2-hydroxy-7-methyl-3-quinolyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(2-hydroxy-7-meth…

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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)	1.10	3.14	-13.75	4	6	0	101	340.408	1	↓ MOL2 SDF SMILES Flexibase

65526699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-amino-8-(2-hydroxy-7-methyl-3-quinolyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(2-hydroxy-7-meth…

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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)	1.10	3.14	-13.77	4	6	0	101	340.408	1	↓ MOL2 SDF SMILES Flexibase

65526793

Analogs

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Popular Name: (8S)-2-(dimethylamino)-8-(3-ethoxyphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-(dimethylamino)-8-(3-etho…

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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)	2.56	6.28	-10.81	1	5	0	54	331.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	6.66	-36.22	2	5	1	56	332.449	4	↓ MOL2 SDF SMILES Flexibase

65526794

Analogs

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Popular Name: (8R)-2-(dimethylamino)-8-(3-ethoxyphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-(dimethylamino)-8-(3-etho…

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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)	2.56	6.28	-10.8	1	5	0	54	331.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	6.66	-36.18	2	5	1	56	332.449	4	↓ MOL2 SDF SMILES Flexibase

65527329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-2-(dimethylamino)-8-(8-methyl-5-quinolyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-(dimethylamino)-8-(8-meth…

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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)	2.81	7.11	-12.28	1	5	0	58	352.463	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	7.5	-39.68	2	5	1	59	353.471	2	↓ MOL2 SDF SMILES Flexibase

65527330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-(dimethylamino)-8-(8-methyl-5-quinolyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-(dimethylamino)-8-(8-meth…

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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)	2.81	7.13	-12.1	1	5	0	58	352.463	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	7.52	-39.91	2	5	1	59	353.471	2	↓ MOL2 SDF SMILES Flexibase

65528150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-2-amino-8-(3-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(3-pyrazol-1-ylph…

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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)	1.44	4.57	-14.9	3	6	0	86	325.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5	-44.43	4	6	1	87	326.405	2	↓ MOL2 SDF SMILES Flexibase

65528152

Analogs

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Popular Name: (8R)-2-amino-8-(3-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(3-pyrazol-1-ylph…

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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)	1.44	4.57	-14.91	3	6	0	86	325.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5	-44.46	4	6	1	87	326.405	2	↓ MOL2 SDF SMILES Flexibase

65528193

Analogs

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Popular Name: (8S)-2-amino-8-(3-isopropylisoxazol-5-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-amino-8-(3-isopropylisoxa…

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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)	1.53	2.53	-11.4	3	6	0	94	292.364	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	2.96	-39.98	4	6	1	95	293.372	2	↓ MOL2 SDF SMILES Flexibase

65528195

Analogs

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Popular Name: (8R)-2-amino-8-(3-isopropylisoxazol-5-yl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-amino-8-(3-isopropylisoxa…

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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)	1.53	2.45	-16.58	3	6	0	94	292.364	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	2.88	-46.43	4	6	1	95	293.372	2	↓ MOL2 SDF SMILES Flexibase

65528320

Analogs

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Popular Name: (8S)-2-(dimethylamino)-8-(2-ethylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-(dimethylamino)-8-(2-ethy…

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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)	3.02	7.35	-8.81	1	4	0	45	315.442	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	7.68	-34.09	2	4	1	46	316.45	3	↓ MOL2 SDF SMILES Flexibase

65528321

Analogs

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Popular Name: (8R)-2-(dimethylamino)-8-(2-ethylphenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-(dimethylamino)-8-(2-ethy…

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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)	3.02	7.25	-8.94	1	4	0	45	315.442	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	7.58	-34.03	2	4	1	46	316.45	3	↓ MOL2 SDF SMILES Flexibase

65529121

Analogs

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Popular Name: (8S)-8-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-8-(2,5-dimethoxyphenyl)-2-p…

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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)	2.59	6.04	-12.25	1	6	0	64	373.478	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.45	-33.45	2	6	1	65	374.486	4	↓ MOL2 SDF SMILES Flexibase

65529124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-8-(2,5-dimethoxyphenyl)-2-p…

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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)	2.59	6.04	-12.3	1	6	0	64	373.478	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.45	-33.45	2	6	1	65	374.486	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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