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ZINC Item

Suppliers, Protomers, & Similar Substances

53301604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(2,4,6-trimethylphenyl)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)	4.30	6.1	-8.68	2	3	0	52	298.411	3	↓ MOL2 SDF SMILES Flexibase

53301605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine 2-[(2,4,6-trimethylphenyl)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)	4.30	5.95	-9.49	2	3	0	52	298.411	3	↓ MOL2 SDF SMILES Flexibase

36126971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-methoxy-6-pentadecyl-phenyl)methylsulfanyl]-1,3-benzoxazole 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	2770	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	2770	0.23	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)	9.49	17.21	-9.38	0	3	0	35	481.746	18	↓ MOL2 SDF SMILES Flexibase

36127191

Analogs

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Popular Name: 2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-4-nitrophenol 2-[(1,3-benzoxazol-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)	3.92	4.28	-14.65	1	6	0	92	302.311	4	↓ MOL2 SDF SMILES Flexibase

20893064

Analogs

7254198
7254548

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-cyanophenyl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide 2-[(4-cyanophenyl)methylsulfanyl…

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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)	3.09	4.83	-16.12	0	6	0	87	373.459	5	↓ MOL2 SDF SMILES Flexibase

20893073

Analogs

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Popular Name: 2-[(2-chlorophenyl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide 2-[(2-chlorophenyl)methylsulfany…

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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)	3.96	4.87	-12.75	0	5	0	63	382.894	5	↓ MOL2 SDF SMILES Flexibase

20893075

Analogs

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Popular Name: 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide 2-[(3,4-dichlorophenyl)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)	4.62	5.4	-13.58	0	5	0	63	417.339	5	↓ MOL2 SDF SMILES Flexibase

20893078

Analogs

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Popular Name: 2-[(4-fluorophenyl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide 2-[(4-fluorophenyl)methylsulfany…

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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)	3.50	4.5	-13.19	0	5	0	63	366.439	5	↓ MOL2 SDF SMILES Flexibase

20897589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-4-fluoro-phenyl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide 2-[(2-chloro-4-fluoro-phenyl)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)	4.10	4.94	-12.82	0	5	0	63	400.884	5	↓ MOL2 SDF SMILES Flexibase

20897601

Analogs

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Popular Name: 2-[(5-acetyl-2-ethoxy-phenyl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide 2-[(5-acetyl-2-ethoxy-phenyl)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)	3.59	5.13	-19.13	0	7	0	90	434.539	8	↓ MOL2 SDF SMILES Flexibase

53610665

Analogs

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Popular Name: (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenyl-ethanamine (2R)-2-(1,3-benzoxazol-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)	3.82	6.63	-38.44	2	3	1	43	285.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	5.29	-7.4	1	3	0	38	284.384	5	↓ MOL2 SDF SMILES Flexibase

53610669

Analogs

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Popular Name: (2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenyl-ethanamine (2S)-2-(1,3-benzoxazol-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)	3.82	6.52	-38.35	2	3	1	43	285.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	5.17	-7.83	1	3	0	38	284.384	5	↓ MOL2 SDF SMILES Flexibase

36964981

Analogs

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Popular Name: 2-[(4-chloro-3-nitro-phenyl)methylsulfanyl]-1,3-benzoxazole 2-[(4-chloro-3-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)	4.61	7.45	-14.43	0	5	0	72	320.757	4	↓ MOL2 SDF SMILES Flexibase

37066033

Analogs

43457966
43457967
43457976
43457977
43457980

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxy-aniline 3-(1,3-benzoxazol-2-ylsulfanylme…

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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	4.64	-10.33	2	4	0	61	300.383	5	↓ MOL2 SDF SMILES Flexibase

61419993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzoxazole 5-chloro-2-[(2-nitrophenyl)methy…

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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)	4.61	7.58	-12.37	0	5	0	72	320.757	4	↓ MOL2 SDF SMILES Flexibase

61420012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-1,3-benzoxazole 5-chloro-2-[(2-methoxy-5-nitro-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)	4.64	7.07	-10.56	0	6	0	81	350.783	5	↓ MOL2 SDF SMILES Flexibase

69057282

Analogs

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Popular Name: N-(2-acetamidoethyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide N-(2-acetamidoethyl)-2-(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)	2.34	3.94	-19.42	2	6	0	84	369.446	7	↓ MOL2 SDF SMILES Flexibase

55019510

Analogs

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Popular Name: (3R)-3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenyl-propan-1-amine (3R)-3-(1,3-benzoxazol-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)	3.11	5.36	-52.39	3	3	1	54	285.392	5	↓ MOL2 SDF SMILES Flexibase

55019511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenyl-propan-1-amine (3S)-3-(1,3-benzoxazol-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)	3.11	5.25	-52.32	3	3	1	54	285.392	5	↓ MOL2 SDF SMILES Flexibase

55022501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenyl-propanenitrile (3R)-3-(1,3-benzoxazol-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)	3.49	7.56	-12.94	0	3	0	50	280.352	4	↓ MOL2 SDF SMILES Flexibase

55022503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenyl-propanenitrile (3S)-3-(1,3-benzoxazol-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)	3.49	7.59	-12.9	0	3	0	50	280.352	4	↓ MOL2 SDF SMILES Flexibase

55024171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenyl-propanamidine (3R)-3-(1,3-benzoxazol-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)	3.39	4.71	-42.02	4	4	1	78	298.391	5	↓ MOL2 SDF SMILES Flexibase

55024172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenyl-propanamidine (3S)-3-(1,3-benzoxazol-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)	3.39	4.73	-42.06	4	4	1	78	298.391	5	↓ MOL2 SDF SMILES Flexibase

55431064

Analogs

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Popular Name: isopropyl isopropyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	7.99	-21.63	1	6	0	81	398.484	9	↓ MOL2 SDF SMILES Flexibase

49258617

Analogs

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Popular Name: 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(2,5-dimethylphenyl)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)	3.92	5.57	-8.68	2	3	0	52	284.384	3	↓ MOL2 SDF SMILES Flexibase

49258619

Analogs

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Popular Name: 2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine 2-[(2,5-dimethylphenyl)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)	3.92	5.42	-9.45	2	3	0	52	284.384	3	↓ MOL2 SDF SMILES Flexibase

49347622

Analogs

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Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(2-chloro-6-fluoro-phenyl)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)	3.84	4.83	-10.55	2	3	0	52	308.765	3	↓ MOL2 SDF SMILES Flexibase

49347626

Analogs

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Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-1,3-benzoxazol-5-amine 2-[(2-chloro-6-fluoro-phenyl)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)	3.84	4.68	-11	2	3	0	52	308.765	3	↓ MOL2 SDF SMILES Flexibase

37285720

Analogs

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Popular Name: 3-amino-4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide 3-amino-4-(1,3-benzoxazol-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)	2.28	1.09	-15.35	4	5	0	95	299.355	4	↓ MOL2 SDF SMILES Flexibase

37285721

Analogs

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Popular Name: 2-amino-4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenol 2-amino-4-(1,3-benzoxazol-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)	3.24	1.5	-10.58	3	4	0	72	272.329	3	↓ MOL2 SDF SMILES Flexibase

37285723

Analogs

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Popular Name: 4-amino-2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenol 4-amino-2-(1,3-benzoxazol-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)	3.04	1.44	-11.48	3	4	0	72	272.329	3	↓ MOL2 SDF SMILES Flexibase

37313634

Analogs

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Popular Name: 1-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-hydroxy-phenyl]ethanone 1-[3-(1,3-benzoxazol-2-ylsulfany…

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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	4.14	-14.57	1	4	0	63	299.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	4.99	-47.6	0	4	-1	66	298.343	4	↓ MOL2 SDF SMILES Flexibase

42142576

Analogs

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Popular Name: 2-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(2,4-dichlorophenyl)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)	4.38	5.31	-8.74	2	3	0	52	325.22	3	↓ MOL2 SDF SMILES Flexibase

42142579

Analogs

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Popular Name: 2-[(2-bromophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(2-bromophenyl)methylsulfanyl…

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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	4.88	-9.64	2	3	0	52	335.226	3	↓ MOL2 SDF SMILES Flexibase

42142582

Analogs

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Popular Name: 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]-3-fluoro-benzonitrile 4-[(6-amino-1,3-benzoxazol-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)	2.94	4.79	-12.07	2	4	0	76	299.33	3	↓ MOL2 SDF SMILES Flexibase

42142585

Analogs

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Popular Name: 3-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]-4-fluoro-benzonitrile 3-[(6-amino-1,3-benzoxazol-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)	2.94	4.78	-12.02	2	4	0	76	299.33	3	↓ MOL2 SDF SMILES Flexibase

42142588

Analogs

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Popular Name: 2-[(2-bromo-4-fluoro-phenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(2-bromo-4-fluoro-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)	4.00	4.95	-8.99	2	3	0	52	353.216	3	↓ MOL2 SDF SMILES Flexibase

42142592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzonitrile 4-[(6-amino-1,3-benzoxazol-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)	2.85	4.76	-11.44	2	4	0	76	281.34	3	↓ MOL2 SDF SMILES Flexibase

42142595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzonitrile 2-[(6-amino-1,3-benzoxazol-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)	2.80	4.59	-13.85	2	4	0	76	281.34	3	↓ MOL2 SDF SMILES Flexibase

42142598

Analogs

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Popular Name: 2-[(2-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(2-chlorophenyl)methylsulfany…

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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	4.8	-9.65	2	3	0	52	290.775	3	↓ MOL2 SDF SMILES Flexibase

42142601

Analogs

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Popular Name: 2-[(2-chloro-4-fluoro-phenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(2-chloro-4-fluoro-phenyl)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)	3.87	4.86	-9.04	2	3	0	52	308.765	3	↓ MOL2 SDF SMILES Flexibase

42142607

Analogs

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Popular Name: 2-[(3-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-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)	3.13	3.67	-10.19	2	4	0	61	286.356	4	↓ MOL2 SDF SMILES Flexibase

42142610

Analogs

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Popular Name: 2-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(3,4-dichlorophenyl)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)	4.38	5.33	-8.99	2	3	0	52	325.22	3	↓ MOL2 SDF SMILES Flexibase

42142625

Analogs

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Popular Name: 2-[(3-bromophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(3-bromophenyl)methylsulfanyl…

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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	4.98	-8.77	2	3	0	52	335.226	3	↓ MOL2 SDF SMILES Flexibase

42142627

Analogs

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Popular Name: 3-[(6-amino-1,3-benzoxazol-2-yl)sulfanylmethyl]benzonitrile 3-[(6-amino-1,3-benzoxazol-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)	2.83	4.75	-12.03	2	4	0	76	281.34	3	↓ MOL2 SDF SMILES Flexibase

42142665

Analogs

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Popular Name: 2-benzylsulfanyl-1,3-benzoxazol-6-amine 2-benzylsulfanyl-1,3-benzoxazol-…

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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)	3.10	4.37	-8.74	2	3	0	52	256.33	3	↓ MOL2 SDF SMILES Flexibase

42142695

Analogs

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Popular Name: 2-(p-tolylmethylsulfanyl)-1,3-benzoxazol-6-amine 2-(p-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)	3.55	5.04	-8.69	2	3	0	52	270.357	3	↓ MOL2 SDF SMILES Flexibase

42142701

Analogs

43459993

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-6-amine 2-[(4-fluorophenyl)methylsulfany…

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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)	3.26	4.43	-9.02	2	3	0	52	274.32	3	↓ MOL2 SDF SMILES Flexibase

42142704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(m-tolylmethylsulfanyl)-1,3-benzoxazol-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)	3.52	5.03	-8.69	2	3	0	52	270.357	3	↓ MOL2 SDF SMILES Flexibase

42142715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(o-tolylmethylsulfanyl)-1,3-benzoxazol-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)	3.50	4.9	-8.71	2	3	0	52	270.357	3	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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