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ZINC Item

Suppliers, Protomers, & Similar Substances

19454976

Analogs

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Popular Name: (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-isopropylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3 (3R,5S)-5-(3,4-dimethoxyphenyl)-…

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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)	0.74	1.92	-24.04	2	10	0	115	437.522	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.6	-51.3	1	10	-1	117	436.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	0.89	-54.43	3	10	1	116	438.53	6	↓ MOL2 SDF SMILES Flexibase

21531298

Analogs

21629557
21633714
21633737
10433729

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Popular Name: 2,6-bis[(4-fluorophenyl)methyl]-1,2,6-thiadiazinane 2,6-bis[(4-fluorophenyl)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)	2.98	7.98	-14	0	4	0	41	352.406	4	↓ MOL2 SDF SMILES Flexibase

21531329

Analogs

21629557
21633737
21633744
21819765

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-fluorophenyl)methyl]-6-[(3-fluorophenyl)methyl]-1,2,6-thiadiazinane 2-[(2-fluorophenyl)methyl]-6-[(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)	2.91	7.88	-23.3	0	4	0	41	352.406	4	↓ MOL2 SDF SMILES Flexibase

21531363

Analogs

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Popular Name: 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,4-dimethoxyphenyl)acetamide 2-[6-[(3-chlorophenyl)methyl]-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)	3.12	4.62	-59.78	2	8	1	89	454.956	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.52	-18.6	1	8	0	88	453.948	7	↓ MOL2 SDF SMILES Flexibase

21531365

Analogs

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Popular Name: ethyl ethyl

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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)	3.62	7.44	-68.17	2	8	1	97	466.967	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	8.33	-20.93	1	8	0	96	465.959	8	↓ MOL2 SDF SMILES Flexibase

21531367

Analogs

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Popular Name: 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(2,5-dimethoxyphenyl)acetamide 2-[6-[(3-chlorophenyl)methyl]-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)	3.12	4.64	-60.18	2	8	1	89	454.956	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.56	-25.54	1	8	0	88	453.948	7	↓ MOL2 SDF SMILES Flexibase

21531379

Analogs

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Popular Name: 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide 2-[6-[(3-chlorophenyl)methyl]-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)	2.72	5.11	-65.92	2	8	1	89	454.956	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	6	-21.29	1	8	0	88	453.948	7	↓ MOL2 SDF SMILES Flexibase

21531416

Analogs

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Popular Name: ethyl ethyl

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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	7.41	-70.21	2	8	1	97	466.967	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.3	-21.32	1	8	0	96	465.959	8	↓ MOL2 SDF SMILES Flexibase

21531426

Analogs

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Popular Name: ethyl ethyl

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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)	3.78	7.7	-53.75	2	8	1	97	466.967	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	8.59	-16.06	1	8	0	96	465.959	8	↓ MOL2 SDF SMILES Flexibase

57730367

Analogs

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Popular Name: (3R,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane- (3R,5S)-N-[2-(3,4-dimethoxypheny…

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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)	1.77	2.91	-19.93	2	9	0	106	463.556	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	2.62	-49.57	1	9	-1	108	462.548	8	↓ MOL2 SDF SMILES Flexibase

57730372

Analogs

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Popular Name: (3R,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane- (3R,5S)-N-[2-(3,4-dimethoxypheny…

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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)	1.79	2.92	-21.43	2	9	0	106	463.556	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	2.63	-49.85	1	9	-1	108	462.548	8	↓ MOL2 SDF SMILES Flexibase

57730378

Analogs

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Popular Name: [(3R,5S)-5-(2,5-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4 [(3R,5S)-5-(2,5-dimethoxyphenyl)…

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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)	0.85	1.3	-14.81	1	10	0	107	455.533	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	1.07	-51.67	0	10	-1	109	454.525	4	↓ MOL2 SDF SMILES Flexibase

57730384

Analogs

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Popular Name: (3R,5S)-N,5-bis(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (3R,5S)-N,5-bis(3,4-dimethoxyphe…

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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)	1.27	1.91	-20.93	2	10	0	115	465.528	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	1.62	-47.11	1	10	-1	118	464.52	7	↓ MOL2 SDF SMILES Flexibase

57730391

Analogs

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Popular Name: [(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4 [(3R,5S)-5-(3,4-dimethoxyphenyl)…

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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)	0.45	1.83	-17.58	1	10	0	107	455.533	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.45	1.54	-46.46	0	10	-1	109	454.525	4	↓ MOL2 SDF SMILES Flexibase

57730400

Analogs

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Popular Name: (3R,5S)-N-[3,5-dimethyl-1-(p-tolylmethyl)pyrazol-4-yl]-5-(2-furyl)-2-methyl-1,1-dioxo-1,2,6-thiadiaz (3R,5S)-N-[3,5-dimethyl-1-(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)	2.10	4.85	-20.36	2	9	0	109	457.556	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.51	-50.99	1	9	-1	112	456.548	5	↓ MOL2 SDF SMILES Flexibase

57730406

Analogs

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Popular Name: (3R,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6- (3R,5S)-N-[2-(3,4-dimethoxypheny…

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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)	0.71	2.76	-22.26	2	10	0	115	465.576	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	2.47	-49.4	1	10	-1	117	464.568	8	↓ MOL2 SDF SMILES Flexibase

57730416

Analogs

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Popular Name: (3S,5R)-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-methyl-1,1-dioxo- (3S,5R)-N-(3-cyano-4-ethyl-5-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)	1.49	4.13	-17.2	2	9	0	120	450.59	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	3.82	-43.47	1	9	-1	122	449.582	5	↓ MOL2 SDF SMILES Flexibase

57730422

Analogs

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Popular Name: (3R,5R)-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-methyl-1,1-dioxo- (3R,5R)-N-(3-cyano-4-ethyl-5-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)	1.49	5.61	-20.01	2	9	0	120	450.59	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	5.3	-47.66	1	9	-1	122	449.582	5	↓ MOL2 SDF SMILES Flexibase

57730431

Analogs

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Popular Name: (3S,5S)-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-methyl-1,1-dioxo- (3S,5S)-N-(3-cyano-4-ethyl-5-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)	1.49	5.63	-20.09	2	9	0	120	450.59	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	5.33	-47.92	1	9	-1	122	449.582	5	↓ MOL2 SDF SMILES Flexibase

57730438

Analogs

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Popular Name: (3R,5S)-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-methyl-1,1-dioxo- (3R,5S)-N-(3-cyano-4-ethyl-5-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)	1.49	4.17	-17.06	2	9	0	120	450.59	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	3.87	-43.69	1	9	-1	122	449.582	5	↓ MOL2 SDF SMILES Flexibase

57730448

Analogs

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Popular Name: (3R,5S)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-me (3R,5S)-N-(3-cyano-5,6-dihydro-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)	1.08	4.17	-17.14	2	9	0	120	448.574	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.87	-43.49	1	9	-1	122	447.566	4	↓ MOL2 SDF SMILES Flexibase

57730455

Analogs

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Popular Name: (3R,5R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-me (3R,5R)-N-(3-cyano-5,6-dihydro-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)	1.08	5.61	-20.21	2	9	0	120	448.574	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.3	-47.81	1	9	-1	122	447.566	4	↓ MOL2 SDF SMILES Flexibase

57730461

Analogs

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Popular Name: (3S,5S)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-me (3S,5S)-N-(3-cyano-5,6-dihydro-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)	1.08	5.63	-20.25	2	9	0	120	448.574	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	5.33	-47.95	1	9	-1	122	447.566	4	↓ MOL2 SDF SMILES Flexibase

57730468

Analogs

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Popular Name: (3S,5R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(1-ethyl-3-methyl-pyrazol-4-yl)-2-me (3S,5R)-N-(3-cyano-5,6-dihydro-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)	1.08	4.13	-17.29	2	9	0	120	448.574	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	3.82	-43.39	1	9	-1	122	447.566	4	↓ MOL2 SDF SMILES Flexibase

57730473

Analogs

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Popular Name: (3R,5S)-N-(5-bromo-2-hydroxy-phenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazi (3R,5S)-N-(5-bromo-2-hydroxy-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)	1.10	-0.49	-18.46	3	9	0	117	458.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	-0.79	-48.84	2	9	-1	119	457.33	3	↓ MOL2 SDF SMILES Flexibase

57730480

Analogs

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Popular Name: (3S,5R)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,2,6-thiadia (3S,5R)-5-(1,5-dimethylpyrazol-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)	1.55	1.45	-20.31	2	9	0	106	447.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	1.14	-49.41	1	9	-1	108	446.431	5	↓ MOL2 SDF SMILES Flexibase

57730485

Analogs

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Popular Name: (3R,5S)-N-(4-chloro-2,5-dimethoxy-phenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thia (3R,5S)-N-(4-chloro-2,5-dimethox…

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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)	1.23	0.9	-18.41	2	10	0	115	457.94	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	0.62	-48.1	1	10	-1	117	456.932	5	↓ MOL2 SDF SMILES Flexibase

57730487

Analogs

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Popular Name: (3R,5S)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3R,5S)-5-(1,5-dimethylpyrazol-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)	0.21	0.76	-22.88	2	11	0	124	453.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.46	-50.5	1	11	-1	126	452.513	6	↓ MOL2 SDF SMILES Flexibase

57730494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3R,5R)-5-(1,5-dimethylpyrazol-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)	0.21	2.27	-27.94	2	11	0	124	453.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	1.95	-59.7	1	11	-1	126	452.513	6	↓ MOL2 SDF SMILES Flexibase

57730501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3S,5S)-5-(1,5-dimethylpyrazol-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)	0.21	2.25	-28.7	2	11	0	124	453.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	1.96	-60.14	1	11	-1	126	452.513	6	↓ MOL2 SDF SMILES Flexibase

57730506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3S,5R)-5-(1,5-dimethylpyrazol-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)	0.21	0.81	-23.99	2	11	0	124	453.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.49	-51.88	1	11	-1	126	452.513	6	↓ MOL2 SDF SMILES Flexibase

57730511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[4-(4-fluorophenyl [(3R,5S)-5-(1,5-dimethylpyrazol-…

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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)	0.88	3.99	-19.61	1	9	0	91	450.54	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.7	-49.49	0	9	-1	93	449.532	3	↓ MOL2 SDF SMILES Flexibase

57730517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiad (3R,5S)-N-[2-(3,4-dimethoxypheny…

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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)	0.33	1.74	-24.06	2	10	0	115	451.549	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	1.44	-53.93	1	10	-1	117	450.541	7	↓ MOL2 SDF SMILES Flexibase

57730521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-[1-(p-tolylmethyl)pyrazol-3-yl]-1,2,6-thia (3R,5S)-5-(1,5-dimethylpyrazol-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)	1.20	4.96	-20.12	2	10	0	114	457.56	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	4.68	-51.79	1	10	-1	116	456.552	5	↓ MOL2 SDF SMILES Flexibase

57730526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl- (3R,5S)-N-(3-cyano-5,6-dihydro-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)	0.70	3.15	-17.93	2	9	0	120	434.547	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	2.85	-46.96	1	9	-1	122	433.539	3	↓ MOL2 SDF SMILES Flexibase

57730534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl- (3R,5R)-N-(3-cyano-5,6-dihydro-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)	0.70	4.64	-19.53	2	9	0	120	434.547	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.32	-50.16	1	9	-1	122	433.539	3	↓ MOL2 SDF SMILES Flexibase

57730538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl- (3S,5S)-N-(3-cyano-5,6-dihydro-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)	0.70	4.61	-19.58	2	9	0	120	434.547	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.31	-50.18	1	9	-1	122	433.539	3	↓ MOL2 SDF SMILES Flexibase

57730541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl- (3S,5R)-N-(3-cyano-5,6-dihydro-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)	0.70	3.15	-17.88	2	9	0	120	434.547	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	2.83	-46.82	1	9	-1	122	433.539	3	↓ MOL2 SDF SMILES Flexibase

57730546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-N-(5-bromo-2-hydroxy-phenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazi (3R,5S)-N-(5-bromo-2-hydroxy-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)	1.10	-0.36	-17.44	3	9	0	117	458.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	-0.66	-44.82	2	9	-1	119	457.33	3	↓ MOL2 SDF SMILES Flexibase

57730549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,2,6-thiadia (3S,5R)-5-(1,3-dimethylpyrazol-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)	1.55	1.54	-18.68	2	9	0	106	447.439	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	1.25	-44.79	1	9	-1	108	446.431	5	↓ MOL2 SDF SMILES Flexibase

57730555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-N-(4-chloro-2,5-dimethoxy-phenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thia (3R,5S)-N-(4-chloro-2,5-dimethox…

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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)	1.23	1.03	-17.4	2	10	0	115	457.94	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	0.73	-44.07	1	10	-1	117	456.932	5	↓ MOL2 SDF SMILES Flexibase

57730557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3R,5S)-5-(1,3-dimethylpyrazol-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)	0.21	0.89	-21.75	2	11	0	124	453.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.58	-46.31	1	11	-1	126	452.513	6	↓ MOL2 SDF SMILES Flexibase

57730562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3R,5R)-5-(1,3-dimethylpyrazol-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)	0.21	2.35	-27.33	2	11	0	124	453.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	2.05	-56.03	1	11	-1	126	452.513	6	↓ MOL2 SDF SMILES Flexibase

57730566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3S,5S)-5-(1,3-dimethylpyrazol-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)	0.21	2.38	-27.79	2	11	0	124	453.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	2.08	-56.08	1	11	-1	126	452.513	6	↓ MOL2 SDF SMILES Flexibase

57730571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3S,5R)-5-(1,3-dimethylpyrazol-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)	0.21	0.9	-22.57	2	11	0	124	453.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.6	-47.44	1	11	-1	126	452.513	6	↓ MOL2 SDF SMILES Flexibase

57730577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-[4-(4-fluorophenyl [(3R,5S)-5-(1,3-dimethylpyrazol-…

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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)	0.88	4.12	-18.35	1	9	0	91	450.54	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	3.81	-45.09	0	9	-1	93	449.532	3	↓ MOL2 SDF SMILES Flexibase

57730584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carbo (3R,5S)-N,N-dicyclohexyl-5-(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)	2.94	6.41	-13.77	1	8	0	88	451.637	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.11	-48.24	0	8	-1	90	450.629	4	↓ MOL2 SDF SMILES Flexibase

57730590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-(o-tolylmethyl)pyrazol-3-yl]-1,1-dioxo-1,2,6-thia (3R,5S)-5-(1,3-dimethylpyrazol-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)	1.15	5.06	-19.05	2	10	0	114	457.56	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	4.76	-47.53	1	10	-1	116	456.552	5	↓ MOL2 SDF SMILES Flexibase

57730598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-d (3R,5S)-N-(3-cyano-4,5,6,7-tetra…

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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)	1.22	3.83	-17.02	2	9	0	120	448.574	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	3.52	-43.07	1	9	-1	122	447.566	3	↓ MOL2 SDF SMILES Flexibase

57730604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-d (3R,5R)-N-(3-cyano-4,5,6,7-tetra…

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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)	1.22	5.27	-19.92	2	9	0	120	448.574	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.97	-47.48	1	9	-1	122	447.566	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 51441
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 = 51441 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=51441&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": "51441"        

    });
</script>

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