ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

264

Analogs

3623386

Draw Identity 99% 90% 80% 70%

Popular Name: Etasuline (INN) Etasuline (INN)

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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)	4.63	-1.58	-5.18	1	2	0	24	302.83	3	↓ MOL2 SDF SMILES Flexibase

52890753

Analogs

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Popular Name: 4-[4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)thiazol-2-yl]benzamide 4-[4-(4H-3,1-benzothiazin-2-ylsu…

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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)	4.26	7.43	-15.41	2	4	0	68	397.55	5	↓ MOL2 SDF SMILES Flexibase

53361343

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	3.08	5.2	-12.01	2	4	0	62	330.434	4	↓ MOL2 SDF SMILES Flexibase

53615148

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[3-(cyclohexoxy)propyl]acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	4.02	8.63	-9.98	1	4	0	51	378.563	8	↓ MOL2 SDF SMILES Flexibase

53615352

Analogs

6588089

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3,3-dimethylbutyl)acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	3.83	7.59	-9.52	1	3	0	41	322.499	6	↓ MOL2 SDF SMILES Flexibase

53615458

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(1-phenylcyclobutyl)acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	4.19	9.97	-11	1	3	0	41	368.527	5	↓ MOL2 SDF SMILES Flexibase

53615806

Analogs

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Popular Name: (NZ)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[2-[(1S)-1-cyclopropylethyl]-1H-pyrazol-3-ylidene]acetam (NZ)-2-(4H-3,1-benzothiazin-2-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)	3.36	9.87	-12.42	1	5	0	59	372.519	6	↓ MOL2 SDF SMILES Flexibase

53615810

Analogs

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Popular Name: (NZ)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[2-[(1R)-1-cyclopropylethyl]-1H-pyrazol-3-ylidene]acetam (NZ)-2-(4H-3,1-benzothiazin-2-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)	3.36	9.78	-12.73	1	5	0	59	372.519	6	↓ MOL2 SDF SMILES Flexibase

53615860

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	4.09	9.84	-12.02	1	4	0	45	397.569	6	↓ MOL2 SDF SMILES Flexibase

53615862

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	4.09	9.85	-12.43	1	4	0	45	397.569	6	↓ MOL2 SDF SMILES Flexibase

53615992

Analogs

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Popular Name: 2-[2-(2-nitrophenoxy)ethylsulfanyl]-4H-3,1-benzothiazine 2-[2-(2-nitrophenoxy)ethylsulfan…

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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)	4.35	10.86	-15.27	0	5	0	67	346.433	6	↓ MOL2 SDF SMILES Flexibase

36643921

Analogs

36643922

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one (3R)-3-(4H-3,1-benzothiazin-2-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)	2.76	5.51	-12.07	1	3	0	41	292.429	2	↓ MOL2 SDF SMILES Flexibase

36643922

Analogs

36643921

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4H-3,1-benzothiazin-2-ylsulfanyl)azepan-2-one (3S)-3-(4H-3,1-benzothiazin-2-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)	2.76	6.07	-12.02	1	3	0	41	292.429	2	↓ MOL2 SDF SMILES Flexibase

23007268

Analogs

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Popular Name: 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4H-3,1-benzothiazine 2-[[5-(2-chlorophenyl)-1,2,4-oxa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	8.71	-9.84	0	4	0	51	373.89	4	↓ MOL2 SDF SMILES Flexibase

23007272

Analogs

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Popular Name: 2-[[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4H-3,1-benzothiazine 2-[[3-(2-furyl)-1,2,4-oxadiazol-…

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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)	3.60	6.49	-10.12	0	5	0	64	329.406	4	↓ MOL2 SDF SMILES Flexibase

23007276

Analogs

31002252

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-cyclopropyl-2-phenyl-pyrazol-3-yl)acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	3.99	12.38	-14.75	1	5	0	59	420.563	6	↓ MOL2 SDF SMILES Flexibase

54660068

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	1.52	5.15	-14.81	1	6	0	80	320.399	4	↓ MOL2 SDF SMILES Flexibase

23038220

Analogs

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Popular Name: 2-[[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4H-3,1-benzothiazine 2-[[5-(2-furyl)-1,2,4-oxadiazol-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	6.33	-10.54	0	5	0	64	329.406	4	↓ MOL2 SDF SMILES Flexibase

58344205

Analogs

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Popular Name: N-[3-(4H-3,1-benzothiazin-2-ylsulfanyl)propyl]methanesulfonamide N-[3-(4H-3,1-benzothiazin-2-ylsu…

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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	3.71	-14.91	1	4	0	59	316.473	6	↓ MOL2 SDF SMILES Flexibase

60534625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-pyrazol-1-ylethylsulfanyl)-4H-3,1-benzothiazine 2-(2-pyrazol-1-ylethylsulfanyl)-…

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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)	2.83	7.77	-10.35	0	3	0	30	275.402	4	↓ MOL2 SDF SMILES Flexibase

14014476

Analogs

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Popular Name: 2-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-4H-3,1-benzothiazine 2-[(1R)-1-(5-phenyl-1,3,4-oxadia…

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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	6.85	-9.29	0	4	0	51	353.472	4	↓ MOL2 SDF SMILES Flexibase

14014479

Analogs

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Popular Name: 2-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-4H-3,1-benzothiazine 2-[(1S)-1-(5-phenyl-1,3,4-oxadia…

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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	6.85	-9.23	0	4	0	51	353.472	4	↓ MOL2 SDF SMILES Flexibase

14014482

Analogs

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Popular Name: (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-propanamide (2R)-2-(4H-3,1-benzothiazin-2-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)	2.36	6.83	-17.78	0	5	0	67	398.575	5	↓ MOL2 SDF SMILES Flexibase

14014485

Analogs

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Popular Name: (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-propanamide (2R)-2-(4H-3,1-benzothiazin-2-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)	2.36	6.93	-19.82	0	5	0	67	398.575	5	↓ MOL2 SDF SMILES Flexibase

14014488

Analogs

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Popular Name: (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-propanamide (2S)-2-(4H-3,1-benzothiazin-2-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)	2.36	6.88	-17.74	0	5	0	67	398.575	5	↓ MOL2 SDF SMILES Flexibase

14014492

Analogs

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Popular Name: (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-propanamide (2S)-2-(4H-3,1-benzothiazin-2-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)	2.36	6.89	-20.38	0	5	0	67	398.575	5	↓ MOL2 SDF SMILES Flexibase

14015078

Analogs

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Popular Name: 1-[(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one 1-[(2R)-2-(4H-3,1-benzothiazin-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	5.62	-12.75	1	5	0	62	321.427	3	↓ MOL2 SDF SMILES Flexibase

14015081

Analogs

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Popular Name: 1-[(2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]imidazolidin-2-one 1-[(2S)-2-(4H-3,1-benzothiazin-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	5.55	-12.64	1	5	0	62	321.427	3	↓ MOL2 SDF SMILES Flexibase

14226709

Analogs

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Popular Name: 2-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-methyl-amino]-N-(2,5-dimethylphenyl)acetamide 2-[[2-(4H-3,1-benzothiazin-2-yls…

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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)	4.10	10.51	-17.58	1	5	0	62	413.568	6	↓ MOL2 SDF SMILES Flexibase

14227352

Analogs

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Popular Name: 3-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-(4-fluorophenyl)amino]propanamide 3-[[2-(4H-3,1-benzothiazin-2-yls…

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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)	2.97	7.56	-13.53	2	5	0	76	403.504	7	↓ MOL2 SDF SMILES Flexibase

14232217

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	10.48	-14.26	0	5	0	51	416.568	8	↓ MOL2 SDF SMILES Flexibase

14232221

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	3.67	9.97	-16.49	0	4	0	46	399.566	5	↓ MOL2 SDF SMILES Flexibase

52463279

Analogs

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Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-on 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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	10.04	-11.98	1	4	0	58	399.566	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	7.7	-52.39	0	4	-1	61	398.558	3	↓ MOL2 SDF SMILES Flexibase

52463301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	3.73	6.48	-10.61	0	7	0	97	384.442	5	↓ MOL2 SDF SMILES Flexibase

52463313

Analogs

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Popular Name: (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (2S)-2-(4H-3,1-benzothiazin-2-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)	3.86	11.24	-10.02	0	3	0	33	368.527	3	↓ MOL2 SDF SMILES Flexibase

52463315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (2R)-2-(4H-3,1-benzothiazin-2-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)	3.86	11.29	-9.55	0	3	0	33	368.527	3	↓ MOL2 SDF SMILES Flexibase

52463325

Analogs

5325456
5325462

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(1S)-1-phenylethyl]propanamide (2R)-2-(4H-3,1-benzothiazin-2-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)	4.18	9.94	-9.62	1	3	0	41	356.516	5	↓ MOL2 SDF SMILES Flexibase

52463327

Analogs

5325456
5325462
5325787

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(1R)-1-phenylethyl]propanamide (2R)-2-(4H-3,1-benzothiazin-2-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)	4.18	9.94	-9.36	1	3	0	41	356.516	5	↓ MOL2 SDF SMILES Flexibase

52463329

Analogs

5325456
5325462

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(1S)-1-phenylethyl]propanamide (2S)-2-(4H-3,1-benzothiazin-2-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)	4.18	9.93	-9.41	1	3	0	41	356.516	5	↓ MOL2 SDF SMILES Flexibase

52463331

Analogs

5325456
5325462

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(1R)-1-phenylethyl]propanamide (2S)-2-(4H-3,1-benzothiazin-2-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)	4.18	9.93	-9.55	1	3	0	41	356.516	5	↓ MOL2 SDF SMILES Flexibase

52463355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-fluoro-3-nitro-phenyl)propanamide (2S)-2-(4H-3,1-benzothiazin-2-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)	3.97	9.71	-19.63	1	6	0	87	391.449	5	↓ MOL2 SDF SMILES Flexibase

52463357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-fluoro-3-nitro-phenyl)propanamide (2R)-2-(4H-3,1-benzothiazin-2-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)	3.97	9.73	-19.17	1	6	0	87	391.449	5	↓ MOL2 SDF SMILES Flexibase

52463369

Analogs

5324991

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-furylmethyl)-N-methyl-acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.76	8.45	-11.34	0	4	0	46	332.45	5	↓ MOL2 SDF SMILES Flexibase

52463383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[[(2R)-4-isobutylmorpholin-2-yl]methyl]acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	2.85	6.15	-9.66	1	5	0	54	393.578	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	8.18	-44.87	2	5	1	55	394.586	7	↓ MOL2 SDF SMILES Flexibase

52463385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[[(2S)-4-isobutylmorpholin-2-yl]methyl]acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	2.85	6.22	-9.58	1	5	0	54	393.578	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	8.23	-44.69	2	5	1	55	394.586	7	↓ MOL2 SDF SMILES Flexibase

52463387

Analogs

5325787

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	4.06	11.28	-10.33	0	3	0	33	356.516	5	↓ MOL2 SDF SMILES Flexibase

52463389

Analogs

5325787

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	4.06	10.49	-11.07	0	3	0	33	356.516	5	↓ MOL2 SDF SMILES Flexibase

52463391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-benzyloxy-acetamide 2-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	3.41	9.3	-13.93	1	4	0	51	344.461	6	↓ MOL2 SDF SMILES Flexibase

52463428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazole 5-(4H-3,1-benzothiazin-2-ylsulfa…

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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)	4.50	7.19	-12.14	0	6	0	70	399.497	6	↓ MOL2 SDF SMILES Flexibase

52463438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-methyl-amino]-N-tert-butyl-acetamide 2-[[2-(4H-3,1-benzothiazin-2-yls…

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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)	2.90	7.34	-15.47	1	5	0	62	365.524	6	↓ MOL2 SDF SMILES Flexibase

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