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ZINC Item

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61700869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-benzene-1,3-diamine N1-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.84	0.76	-12.37	3	4	0	72	240.328	2	↓ MOL2 SDF SMILES Flexibase

61700870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-benzene-1,3-diamine N1-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.84	0.75	-12.49	3	4	0	72	240.328	2	↓ MOL2 SDF SMILES Flexibase

61701405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3R)-1,1-dioxothiolan-3-yl]-N1,4-dimethyl-benzene-1,3-diamine N1-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	2.2	-12.36	2	4	0	63	254.355	2	↓ MOL2 SDF SMILES Flexibase

61701406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3S)-1,1-dioxothiolan-3-yl]-N1,4-dimethyl-benzene-1,3-diamine N1-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	2.19	-12.44	2	4	0	63	254.355	2	↓ MOL2 SDF SMILES Flexibase

61701864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]benzene-1,3-diamine 4-methyl-N1-[(3R)-3-methyl-1,1-d…

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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)	1.62	0.91	-12.82	3	4	0	72	254.355	2	↓ MOL2 SDF SMILES Flexibase

61701865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]benzene-1,3-diamine 4-methyl-N1-[(3S)-3-methyl-1,1-d…

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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)	1.62	0.89	-11.69	3	4	0	72	254.355	2	↓ MOL2 SDF SMILES Flexibase

40235497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-(N-ethyl-3-methyl-anilino)-1,1-dioxo-thiolan-3-ol (3R,4S)-4-(N-ethyl-3-methyl-anil…

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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)	1.45	2.19	-12.15	1	4	0	58	269.366	3	↓ MOL2 SDF SMILES Flexibase

40235499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(N-ethyl-3-methyl-anilino)-1,1-dioxo-thiolan-3-ol (3R,4R)-4-(N-ethyl-3-methyl-anil…

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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)	1.45	2.02	-10.45	1	4	0	58	269.366	3	↓ MOL2 SDF SMILES Flexibase

35133951

Analogs

32105273
32113515
32113516

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-6-fluoro-benzonitrile 2-[[(3R)-1,1-dioxothiolan-3-yl]a…

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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)	1.80	2.54	-18.21	1	4	0	70	254.286	2	↓ MOL2 SDF SMILES Flexibase

35133952

Analogs

32105273
32113515
32113516

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-6-fluoro-benzonitrile 2-[[(3S)-1,1-dioxothiolan-3-yl]a…

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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)	1.80	2.53	-19.46	1	4	0	70	254.286	2	↓ MOL2 SDF SMILES Flexibase

52840200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-benzene-1,2-diamine N1-[(3R)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	0.98	-19.31	3	7	0	118	271.298	3	↓ MOL2 SDF SMILES Flexibase

52840202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-benzene-1,2-diamine N1-[(3S)-1,1-dioxothiolan-3-yl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	0.95	-19.57	3	7	0	118	271.298	3	↓ MOL2 SDF SMILES Flexibase

52840693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3R)-1,1-dioxothiolan-3-yl]-N1-methyl-4-nitro-benzene-1,2-diamine N1-[(3R)-1,1-dioxothiolan-3-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)	0.93	3.03	-16.78	2	7	0	109	285.325	3	↓ MOL2 SDF SMILES Flexibase

52840695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3S)-1,1-dioxothiolan-3-yl]-N1-methyl-4-nitro-benzene-1,2-diamine N1-[(3S)-1,1-dioxothiolan-3-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)	0.93	3.05	-16.44	2	7	0	109	285.325	3	↓ MOL2 SDF SMILES Flexibase

52841338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4-nitro-benzene-1,2-diamine N1-[(3S)-3-methyl-1,1-dioxo-thio…

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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)	1.13	1.15	-19.98	3	7	0	118	285.325	3	↓ MOL2 SDF SMILES Flexibase

52841339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4-nitro-benzene-1,2-diamine N1-[(3R)-3-methyl-1,1-dioxo-thio…

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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)	1.13	1.13	-19.97	3	7	0	118	285.325	3	↓ MOL2 SDF SMILES Flexibase

52856235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]anilino)acetic 2-(4-chloro-2-cyano-N-[(3R)-1,1-…

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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)	0.25	5.96	-43.94	0	6	-1	101	327.769	4	↓ MOL2 SDF SMILES Flexibase

52856237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-2-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]anilino)acetic 2-(4-chloro-2-cyano-N-[(3S)-1,1-…

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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)	0.25	5.99	-48.61	0	6	-1	101	327.769	4	↓ MOL2 SDF SMILES Flexibase

52856945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[2-(aminomethyl)-4-chloro-phenyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[2-(aminomethyl)-4-chloro…

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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)	1.35	2.72	-63.05	3	4	1	65	289.808	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.33	-12.25	2	4	0	63	288.8	3	↓ MOL2 SDF SMILES Flexibase

52856946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(aminomethyl)-4-chloro-phenyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[2-(aminomethyl)-4-chloro…

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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)	1.35	2.68	-58.09	3	4	1	65	289.808	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	2.26	-12.19	2	4	0	63	288.8	3	↓ MOL2 SDF SMILES Flexibase

52857628

Analogs

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Popular Name: 5-chloro-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]benzenecarbothioamide 5-chloro-2-[[(3R)-1,1-dioxothiol…

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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)	2.39	1.82	-21.78	3	4	0	72	304.824	3	↓ MOL2 SDF SMILES Flexibase

52857630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]benzenecarbothioamide 5-chloro-2-[[(3S)-1,1-dioxothiol…

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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)	2.39	1.83	-21.93	3	4	0	72	304.824	3	↓ MOL2 SDF SMILES Flexibase

52858402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]benzenecarbothioamide 5-chloro-2-[[(3R)-1,1-dioxothiol…

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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)	1.97	3.68	-16.34	2	4	0	63	318.851	3	↓ MOL2 SDF SMILES Flexibase

52858403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]benzenecarbothioamide 5-chloro-2-[[(3S)-1,1-dioxothiol…

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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)	1.97	3.73	-17.59	2	4	0	63	318.851	3	↓ MOL2 SDF SMILES Flexibase

52859026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]benzenecarbothioamide 5-chloro-2-[[(3S)-3-methyl-1,1-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	2.15	-18.34	3	4	0	72	318.851	3	↓ MOL2 SDF SMILES Flexibase

52859027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]benzenecarbothioamide 5-chloro-2-[[(3R)-3-methyl-1,1-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	2.7	-16.89	3	4	0	72	318.851	3	↓ MOL2 SDF SMILES Flexibase

52859625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]benzonitrile 5-chloro-2-[[(3R)-1,1-dioxothiol…

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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)	1.92	5.08	-13.31	0	4	0	61	284.768	2	↓ MOL2 SDF SMILES Flexibase

52859626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]benzonitrile 5-chloro-2-[[(3S)-1,1-dioxothiol…

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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)	1.92	5.11	-16.71	0	4	0	61	284.768	2	↓ MOL2 SDF SMILES Flexibase

52859754

Analogs

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Popular Name: 5-chloro-2-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]benzonitrile 5-chloro-2-[[(3S)-3-methyl-1,1-d…

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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)	2.12	3.21	-14.73	1	4	0	70	284.768	2	↓ MOL2 SDF SMILES Flexibase

52859755

Analogs

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Popular Name: 5-chloro-2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]benzonitrile 5-chloro-2-[[(3R)-3-methyl-1,1-d…

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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)	2.12	3.18	-15.95	1	4	0	70	284.768	2	↓ MOL2 SDF SMILES Flexibase

52860073

Analogs

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Popular Name: 5-chloro-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]benzamidine 5-chloro-2-[[(3R)-1,1-dioxothiol…

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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)	0.55	2.45	-45.04	4	5	1	89	302.807	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	3.59	-11.1	3	5	0	87	301.799	3	↓ MOL2 SDF SMILES Flexibase

52860576

Analogs

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Popular Name: 5-chloro-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-N'-hydroxy-benzamidine 5-chloro-2-[[(3R)-1,1-dioxothiol…

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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)	0.48	2.54	-12.48	3	6	0	96	317.798	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	1.43	-43.16	4	6	1	98	318.806	3	↓ MOL2 SDF SMILES Flexibase

52860577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-N'-hydroxy-benzamidine 5-chloro-2-[[(3S)-1,1-dioxothiol…

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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)	0.48	2.68	-13.85	3	6	0	96	317.798	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	1.46	-43.31	4	6	1	98	318.806	3	↓ MOL2 SDF SMILES Flexibase

52903191

Analogs

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Popular Name: 2-(3-chloro-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]anilino)acetic 2-(3-chloro-2-cyano-N-[(3R)-1,1-…

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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)	0.23	5.85	-45.9	0	6	-1	101	327.769	4	↓ MOL2 SDF SMILES Flexibase

52903192

Analogs

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Popular Name: 2-(3-chloro-2-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]anilino)acetic 2-(3-chloro-2-cyano-N-[(3S)-1,1-…

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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)	0.23	5.88	-49.83	0	6	-1	101	327.769	4	↓ MOL2 SDF SMILES Flexibase

52903936

Analogs

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Popular Name: 2-chloro-6-[[(3R)-1,1-dioxothiolan-3-yl]amino]benzenecarbothioamide 2-chloro-6-[[(3R)-1,1-dioxothiol…

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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	1.72	-22.05	3	4	0	72	304.824	3	↓ MOL2 SDF SMILES Flexibase

52903938

Analogs

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Popular Name: 2-chloro-6-[[(3S)-1,1-dioxothiolan-3-yl]amino]benzenecarbothioamide 2-chloro-6-[[(3S)-1,1-dioxothiol…

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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	1.74	-22.56	3	4	0	72	304.824	3	↓ MOL2 SDF SMILES Flexibase

52904525

Analogs

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Popular Name: 2-chloro-6-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-N'-hydroxy-benzamidine 2-chloro-6-[[(3R)-1,1-dioxothiol…

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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)	0.46	1.05	-14.77	3	6	0	96	317.798	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	0.97	-42.19	4	6	1	98	318.806	3	↓ MOL2 SDF SMILES Flexibase

52904527

Analogs

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Popular Name: 2-chloro-6-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-N'-hydroxy-benzamidine 2-chloro-6-[[(3S)-1,1-dioxothiol…

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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)	0.46	1.03	-17.12	3	6	0	96	317.798	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.46	1.05	-40.14	4	6	1	98	318.806	3	↓ MOL2 SDF SMILES Flexibase

52905166

Analogs

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Popular Name: 2-chloro-6-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]benzamidine 2-chloro-6-[[(3R)-1,1-dioxothiol…

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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)	0.53	1.99	-44.82	4	5	1	89	302.807	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.1	-13.96	3	5	0	87	301.799	3	↓ MOL2 SDF SMILES Flexibase

52905297

Analogs

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Popular Name: 2-chloro-6-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]benzenecarbothioamide 2-chloro-6-[[(3R)-1,1-dioxothiol…

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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)	1.94	3.84	-19.8	2	4	0	63	318.851	3	↓ MOL2 SDF SMILES Flexibase

52905299

Analogs

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Popular Name: 2-chloro-6-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]benzenecarbothioamide 2-chloro-6-[[(3S)-1,1-dioxothiol…

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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)	1.94	3.86	-21.43	2	4	0	63	318.851	3	↓ MOL2 SDF SMILES Flexibase

52907532

Analogs

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Popular Name: 2-chloro-6-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]benzenecarbothioamide 2-chloro-6-[[(3S)-3-methyl-1,1-d…

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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)	2.14	1.89	-21.42	3	4	0	72	318.851	3	↓ MOL2 SDF SMILES Flexibase

52907533

Analogs

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Popular Name: 2-chloro-6-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]benzenecarbothioamide 2-chloro-6-[[(3R)-3-methyl-1,1-d…

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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)	2.14	1.97	-23.49	3	4	0	72	318.851	3	↓ MOL2 SDF SMILES Flexibase

52908960

Analogs

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Popular Name: 2-chloro-6-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]benzonitrile 2-chloro-6-[[(3S)-3-methyl-1,1-d…

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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	3.09	-16.36	1	4	0	70	284.768	2	↓ MOL2 SDF SMILES Flexibase

52908962

Analogs

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Popular Name: 2-chloro-6-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]benzonitrile 2-chloro-6-[[(3R)-3-methyl-1,1-d…

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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	3.09	-17.74	1	4	0	70	284.768	2	↓ MOL2 SDF SMILES Flexibase

71575537

Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-5-fluoro-benzonitrile 2-[[(3R)-1,1-dioxothiolan-3-yl]a…

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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)	1.83	2.57	-16.11	1	4	0	70	254.286	2	↓ MOL2 SDF SMILES Flexibase

71575539

Analogs

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Popular Name: 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-5-fluoro-benzonitrile 2-[[(3S)-1,1-dioxothiolan-3-yl]a…

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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)	1.83	2.57	-17.23	1	4	0	70	254.286	2	↓ MOL2 SDF SMILES Flexibase

19434968

Analogs

37788762
37788763

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Popular Name: (3R)-N-(4-methylsulfonylphenyl)-1,1-dioxo-thiolan-3-amine (3R)-N-(4-methylsulfonylphenyl)-…

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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	-0.4	-22.59	1	5	0	80	289.378	3	↓ MOL2 SDF SMILES Flexibase

19434970

Analogs

37788762
37788763

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-methylsulfonylphenyl)-1,1-dioxo-thiolan-3-amine (3S)-N-(4-methylsulfonylphenyl)-…

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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	-0.38	-22.11	1	5	0	80	289.378	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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