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69141871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[[(3R)-1,1-dioxothian-…

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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)	0.61	3.59	-69.37	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	1.61	-21.71	2	6	0	101	303.38	3	↓ MOL2 SDF SMILES Flexibase

69141873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic (1R,2R)-2-[[(3R)-1,1-dioxothian-…

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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)	0.61	3	-67.95	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	1.86	-21.58	2	6	0	101	303.38	3	↓ MOL2 SDF SMILES Flexibase

69141876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[[(3R)-1,1-dioxothian-…

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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)	0.61	3.82	-66.47	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	1.85	-19.95	2	6	0	101	303.38	3	↓ MOL2 SDF SMILES Flexibase

69141878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic (1R,2S)-2-[[(3R)-1,1-dioxothian-…

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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)	0.61	3.44	-66.22	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	1.61	-20.2	2	6	0	101	303.38	3	↓ MOL2 SDF SMILES Flexibase

69142997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 1-(aminomethyl)-N-[(3R)-1,1-diox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.33	0.32	-64.77	4	5	1	91	289.421	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	0.02	-17.37	3	5	0	89	288.413	3	↓ MOL2 SDF SMILES Flexibase

69142999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-[(3S)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 1-(aminomethyl)-N-[(3S)-1,1-diox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.33	0.31	-58.34	4	5	1	91	289.421	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	0.74	-16.71	3	5	0	89	288.413	3	↓ MOL2 SDF SMILES Flexibase

69143677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 1-amino-N-[(3R)-1,1-dioxothian-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)	0.60	-0.22	-66.47	4	5	1	91	275.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	-0.09	-16.69	3	5	0	89	274.386	2	↓ MOL2 SDF SMILES Flexibase

69143678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-[(3S)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 1-amino-N-[(3S)-1,1-dioxothian-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)	0.60	-0.22	-66.51	4	5	1	91	275.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	-0.09	-16.86	3	5	0	89	274.386	2	↓ MOL2 SDF SMILES Flexibase

69143942

Analogs

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Popular Name: 4-amino-N-[(3S)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 4-amino-N-[(3S)-1,1-dioxothian-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)	-0.61	-0.16	-63.65	4	5	1	91	275.394	2	↓ MOL2 SDF SMILES Flexibase

69143943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 4-amino-N-[(3R)-1,1-dioxothian-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)	-0.61	-0.17	-63.83	4	5	1	91	275.394	2	↓ MOL2 SDF SMILES Flexibase

69144014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide (1S,3R)-3-amino-N-[(3R)-1,1-diox…

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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)	-0.38	-0.16	-56.41	4	5	1	91	275.394	2	↓ MOL2 SDF SMILES Flexibase

69144015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide (1R,3R)-3-amino-N-[(3R)-1,1-diox…

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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)	-0.38	-0.33	-50.68	4	5	1	91	275.394	2	↓ MOL2 SDF SMILES Flexibase

69144016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide (1S,3S)-3-amino-N-[(3R)-1,1-diox…

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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)	-0.38	-0.33	-49.94	4	5	1	91	275.394	2	↓ MOL2 SDF SMILES Flexibase

69144017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide (1R,3S)-3-amino-N-[(3R)-1,1-diox…

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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)	-0.38	-0.16	-55.93	4	5	1	91	275.394	2	↓ MOL2 SDF SMILES Flexibase

69144436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyano-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 1-cyano-N-[(3R)-1,1-dioxothian-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)	1.31	2.43	-18.26	1	5	0	87	284.381	2	↓ MOL2 SDF SMILES Flexibase

69144437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyano-N-[(3S)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 1-cyano-N-[(3S)-1,1-dioxothian-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)	1.31	2.43	-16.08	1	5	0	87	284.381	2	↓ MOL2 SDF SMILES Flexibase

69144676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-carbamothioyl-N-[(3R)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 1-carbamothioyl-N-[(3R)-1,1-diox…

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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)	0.44	1.26	-15.54	3	5	0	89	318.464	3	↓ MOL2 SDF SMILES Flexibase

69144677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-carbamothioyl-N-[(3S)-1,1-dioxothian-3-yl]cyclohexanecarboxamide 1-carbamothioyl-N-[(3S)-1,1-diox…

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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)	0.44	1.25	-15.16	3	5	0	89	318.464	3	↓ MOL2 SDF SMILES Flexibase

69145818

Analogs

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Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexanecarboxamide N-[(3R)-1,1-dioxothian-3-yl]-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)	0.55	-0.71	-21.64	4	7	0	122	317.411	3	↓ MOL2 SDF SMILES Flexibase

69145819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexanecarboxamide N-[(3S)-1,1-dioxothian-3-yl]-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)	0.55	-0.57	-22.14	4	7	0	122	317.411	3	↓ MOL2 SDF SMILES Flexibase

69145858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic 4-[[(3S)-1,1-dioxothian-3-yl]car…

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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)	0.14	3.13	-61.16	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase

69145859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic 4-[[(3R)-1,1-dioxothian-3-yl]car…

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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)	0.14	3	-72.05	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase

69145860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic (1R,3S)-3-[[(3R)-1,1-dioxothian-…

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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)	0.37	3.15	-66.85	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase

69145861

Analogs

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Popular Name: (1R,3R)-3-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic (1R,3R)-3-[[(3R)-1,1-dioxothian-…

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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)	0.37	2.99	-69.45	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase

69145862

Analogs

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Popular Name: (1S,3S)-3-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic (1S,3S)-3-[[(3R)-1,1-dioxothian-…

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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)	0.37	2.95	-69.01	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase

69145863

Analogs

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Popular Name: (1S,3R)-3-[[(3R)-1,1-dioxothian-3-yl]carbamoyl]cyclohexanecarboxylic (1S,3R)-3-[[(3R)-1,1-dioxothian-…

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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)	0.37	3.11	-66.57	1	6	-1	103	302.372	3	↓ MOL2 SDF SMILES Flexibase

69146458

Analogs

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Popular Name: (1R,2R,3S)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1R,2R,3S)-3-amino-N-[(3R)-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)	0.10	0.24	-55.61	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146459

Analogs

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Popular Name: (1R,2S,3S)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1R,2S,3S)-3-amino-N-[(3R)-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)	0.10	0.44	-55.55	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146460

Analogs

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Popular Name: (1S,2R,3S)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2R,3S)-3-amino-N-[(3R)-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)	0.10	0.1	-48.75	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146461

Analogs

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Popular Name: (1S,2S,3S)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2S,3S)-3-amino-N-[(3R)-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)	0.10	0.28	-49.1	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146462

Analogs

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Popular Name: (1S,2R,5S)-5-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2R,5S)-5-amino-N-[(3R)-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)	-0.14	0.16	-65.83	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146463

Analogs

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Popular Name: (1S,2S,5S)-5-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2S,5S)-5-amino-N-[(3R)-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)	-0.14	0.39	-65.13	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,5R)-5-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2R,5R)-5-amino-N-[(3R)-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)	-0.14	0.24	-60.56	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,5R)-5-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2S,5R)-5-amino-N-[(3R)-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)	-0.14	0.02	-61.4	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2R,4R)-4-amino-N-[(3R)-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)	-0.14	0.26	-51.62	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2S,4R)-4-amino-N-[(3R)-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)	-0.14	0.01	-51.61	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2R,4S)-4-amino-N-[(3R)-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)	-0.14	0.14	-61.35	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-amino-N-[(3R)-1,1-dioxothian-3-yl]-2-methyl-cyclohexanecarboxamide (1S,2S,4S)-4-amino-N-[(3R)-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)	-0.14	0.39	-61.07	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3R)-2-amino-N-[(3R)-1,1-dioxothian-3-yl]-3-methyl-cyclohexanecarboxamide (1S,2R,3R)-2-amino-N-[(3R)-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)	0.10	0.96	-69.88	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3S)-2-amino-N-[(3R)-1,1-dioxothian-3-yl]-3-methyl-cyclohexanecarboxamide (1S,2R,3S)-2-amino-N-[(3R)-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)	0.10	0.57	-52.75	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R)-2-amino-N-[(3R)-1,1-dioxothian-3-yl]-3-methyl-cyclohexanecarboxamide (1R,2R,3R)-2-amino-N-[(3R)-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)	0.10	0.48	-47.03	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3S)-2-amino-N-[(3R)-1,1-dioxothian-3-yl]-3-methyl-cyclohexanecarboxamide (1R,2R,3S)-2-amino-N-[(3R)-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)	0.10	0.68	-47.39	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,6R)-2-amino-N-[(3R)-1,1-dioxothian-3-yl]-6-methyl-cyclohexanecarboxamide (1R,2S,6R)-2-amino-N-[(3R)-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)	0.10	0.16	-58.58	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,6S)-2-amino-N-[(3R)-1,1-dioxothian-3-yl]-6-methyl-cyclohexanecarboxamide (1R,2S,6S)-2-amino-N-[(3R)-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)	0.10	0.2	-49.3	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,6R)-2-amino-N-[(3R)-1,1-dioxothian-3-yl]-6-methyl-cyclohexanecarboxamide (1R,2R,6R)-2-amino-N-[(3R)-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)	0.10	0.04	-51.77	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,6S)-2-amino-N-[(3R)-1,1-dioxothian-3-yl]-6-methyl-cyclohexanecarboxamide (1R,2R,6S)-2-amino-N-[(3R)-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)	0.10	0.39	-60.82	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]-4-methyl-cyclohexanecarboxamide (1S,3S,4R)-3-amino-N-[(3R)-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)	-0.14	0.29	-56.57	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4S)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]-4-methyl-cyclohexanecarboxamide (1S,3S,4S)-3-amino-N-[(3R)-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)	-0.14	0.49	-55.62	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,4R)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]-4-methyl-cyclohexanecarboxamide (1R,3S,4R)-3-amino-N-[(3R)-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)	-0.14	0.13	-49.95	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

69146491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S,4S)-3-amino-N-[(3R)-1,1-dioxothian-3-yl]-4-methyl-cyclohexanecarboxamide (1R,3S,4S)-3-amino-N-[(3R)-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)	-0.14	0.33	-50.38	4	5	1	91	289.421	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 289335
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 289335 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=289335&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "289335"        

    });
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