ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5780459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-chlorobenzothiazol-2-yl)sulfanylmethyl]benzonitrile 3-[(5-chlorobenzothiazol-2-yl)su…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.07	0.35	-10.72	0	2	0	36	316.838	3	↓ MOL2 SDF SMILES Flexibase

50666408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide 4-(1,3-benzothiazol-2-ylsulfanyl…

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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	7.17	-13.67	2	5	0	71	395.509	7	↓ MOL2 SDF SMILES Flexibase

36126966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-methoxy-6-pentadecyl-phenyl)methylsulfanyl]-1,3-benzothiazole 2-[(2-methoxy-6-pentadecyl-pheny…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	1060	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	1060	0.25	Binding ≤ 10μM

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)	9.62	19.79	-8.18	0	2	0	22	497.814	18	↓ MOL2 SDF SMILES Flexibase

20895233

Analogs

8673845
2415651

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-[2-(p-tolylmethylsulfanyl)-1,3-benzothiazol-6-yl]propanamide 2,2-dimethyl-N-[2-(p-tolylmethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.99	10.67	-14.32	1	3	0	42	370.543	5	↓ MOL2 SDF SMILES Flexibase

36330072

Analogs

17120917

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(1R)-1-methylpropyl]benzamide 4-(1,3-benzothiazol-2-ylsulfanyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.09	9.95	-12.5	1	3	0	42	356.516	6	↓ MOL2 SDF SMILES Flexibase

36330073

Analogs

17120917

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(1S)-1-methylpropyl]benzamide 4-(1,3-benzothiazol-2-ylsulfanyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.09	9.95	-12.46	1	3	0	42	356.516	6	↓ MOL2 SDF SMILES Flexibase

53612329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-2-phenyl-ethanamine (2R)-2-(1,3-benzothiazol-2-ylsul…

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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)	4.46	8.98	-38.23	2	2	1	29	301.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	7.64	-6.34	1	2	0	25	300.452	5	↓ MOL2 SDF SMILES Flexibase

53612331

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-2-phenyl-ethanamine (2S)-2-(1,3-benzothiazol-2-ylsul…

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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)	4.46	8.93	-37.94	2	2	1	29	301.46	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	7.54	-6.54	1	2	0	25	300.452	5	↓ MOL2 SDF SMILES Flexibase

12854324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N,N-dimethyl-benzamide 2-(1,3-benzothiazol-2-ylsulfanyl…

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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)	3.61	8.88	-14.15	0	3	0	33	328.462	4	↓ MOL2 SDF SMILES Flexibase

13013480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N,N-bis(2-methoxyethyl)benzamide 4-(1,3-benzothiazol-2-ylsulfanyl…

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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	9.32	-16.29	0	5	0	52	416.568	10	↓ MOL2 SDF SMILES Flexibase

36964774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-chloro-aniline 5-(1,3-benzothiazol-2-ylsulfanyl…

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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)	4.78	7.45	-8.75	2	2	0	39	306.843	3	↓ MOL2 SDF SMILES Flexibase

36964970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-5-nitro-phenyl)methylsulfanyl]-1,3-benzothiazole 2-[(2-chloro-5-nitro-phenyl)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)	5.25	10.15	-10.84	0	4	0	59	336.825	4	↓ MOL2 SDF SMILES Flexibase

37065943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethoxy-aniline 3-(1,3-benzothiazol-2-ylsulfanyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.12	7.22	-9.16	2	3	0	48	316.451	5	↓ MOL2 SDF SMILES Flexibase

23028343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-benzamide 4-(1,3-benzothiazol-2-ylsulfanyl…

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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)	3.88	7.23	-16.43	1	3	0	42	314.435	4	↓ MOL2 SDF SMILES Flexibase

542241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(2-chlorobenzyl)thio]-1,3-benzothiazol-6-yl]acetamide N-[2-[(2-chlorobenzyl)thio]-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)	4.51	-2.11	-13.98	1	3	0	41	348.88	4	↓ MOL2 SDF SMILES Flexibase

15940872

Analogs

25520835
60389437

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-acetamidoethyl)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide N-(2-acetamidoethyl)-4-(1,3-benz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	6.52	-17.26	2	5	0	71	385.514	7	↓ MOL2 SDF SMILES Flexibase

69489956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide 3-(1,3-benzothiazol-2-ylsulfanyl…

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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)	3.48	5.77	-15.71	2	3	0	56	300.408	4	↓ MOL2 SDF SMILES Flexibase

55019425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propan-1-amine (3R)-3-(1,3-benzothiazol-2-ylsul…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	7.7	-51.22	3	2	1	41	301.46	5	↓ MOL2 SDF SMILES Flexibase

55019427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propan-1-amine (3S)-3-(1,3-benzothiazol-2-ylsul…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	7.69	-51.22	3	2	1	41	301.46	5	↓ MOL2 SDF SMILES Flexibase

55022299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanenitrile (3R)-3-(1,3-benzothiazol-2-ylsul…

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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)	4.13	10.06	-11.56	0	2	0	37	296.42	4	↓ MOL2 SDF SMILES Flexibase

55022301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanenitrile (3S)-3-(1,3-benzothiazol-2-ylsul…

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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)	4.13	10.05	-11.53	0	2	0	37	296.42	4	↓ MOL2 SDF SMILES Flexibase

55024042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanamidine (3R)-3-(1,3-benzothiazol-2-ylsul…

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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)	4.03	7.19	-41.07	4	3	1	65	314.459	5	↓ MOL2 SDF SMILES Flexibase

55024045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanamidine (3S)-3-(1,3-benzothiazol-2-ylsul…

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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)	4.03	7.18	-41.11	4	3	1	65	314.459	5	↓ MOL2 SDF SMILES Flexibase

37285485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzamide 3-amino-4-(1,3-benzothiazol-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)	2.92	3.75	-14.84	4	4	0	82	315.423	4	↓ MOL2 SDF SMILES Flexibase

37285486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenol 2-amino-4-(1,3-benzothiazol-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)	3.88	4.14	-9.98	3	3	0	59	288.397	3	↓ MOL2 SDF SMILES Flexibase

37285488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenol 4-amino-2-(1,3-benzothiazol-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)	3.68	4.09	-10.86	3	3	0	59	288.397	3	↓ MOL2 SDF SMILES Flexibase

37313600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-phenyl]ethanone 1-[3-(1,3-benzothiazol-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	6.72	-13.37	1	3	0	50	315.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	7.57	-47.23	0	3	-1	53	314.411	4	↓ MOL2 SDF SMILES Flexibase

42141641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-fluoro-benzonitrile 4-[(6-amino-1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	7.36	-10.98	2	3	0	63	315.398	3	↓ MOL2 SDF SMILES Flexibase

42141644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]-4-fluoro-benzonitrile 3-[(6-amino-1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	7.35	-10.91	2	3	0	63	315.398	3	↓ MOL2 SDF SMILES Flexibase

42141649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile 4-[(6-amino-1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	7.33	-10.33	2	3	0	63	297.408	3	↓ MOL2 SDF SMILES Flexibase

42141653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile 2-[(6-amino-1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	7.17	-12.66	2	3	0	63	297.408	3	↓ MOL2 SDF SMILES Flexibase

42141656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-amine 2-[(3-methoxyphenyl)methylsulfan…

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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)	3.77	6.23	-9.15	2	3	0	48	302.424	4	↓ MOL2 SDF SMILES Flexibase

42141668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile 3-[(6-amino-1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	7.32	-10.89	2	3	0	63	297.408	3	↓ MOL2 SDF SMILES Flexibase

42141716

Analogs

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Popular Name: 2-(m-tolylmethylsulfanyl)-1,3-benzothiazol-6-amine 2-(m-tolylmethylsulfanyl)-1,3-be…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	7.6	-7.66	2	2	0	39	286.425	3	↓ MOL2 SDF SMILES Flexibase

42141725

Analogs

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Popular Name: 2-(o-tolylmethylsulfanyl)-1,3-benzothiazol-6-amine 2-(o-tolylmethylsulfanyl)-1,3-be…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	7.47	-7.68	2	2	0	39	286.425	3	↓ MOL2 SDF SMILES Flexibase

42141756

Analogs

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Popular Name: 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzamide 4-[(6-amino-1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	3.72	-13.82	4	4	0	82	315.423	4	↓ MOL2 SDF SMILES Flexibase

42141758

Analogs

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Popular Name: 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzamide 2-[(6-amino-1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	3.72	-15.15	4	4	0	82	315.423	4	↓ MOL2 SDF SMILES Flexibase

42141760

Analogs

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Popular Name: 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzamide 3-[(6-amino-1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	3.71	-15.12	4	4	0	82	315.423	4	↓ MOL2 SDF SMILES Flexibase

42141964

Analogs

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Popular Name: 2-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-1,3-benzothiazol-6-amine 2-[(3-fluoro-4-methoxy-phenyl)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)	3.89	6.31	-10.62	2	3	0	48	320.414	4	↓ MOL2 SDF SMILES Flexibase

42141992

Analogs

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Popular Name: 2-[(2,3-difluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine 2-[(2,3-difluorophenyl)methylsul…

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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	7.03	-11	2	2	0	39	308.378	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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