ZINC 12

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ZINC Item

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6729465

Analogs

Draw Identity 99% 90% 80% 70%

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Popular Name:

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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)	2.00	-4.31	-17.44	3	6	0	92	377.51	3	↓ MOL2 SDF SMILES Flexibase

33224691

Analogs

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Popular Name: N'-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohy N'-[(2S)-2-[(3-methoxyphenyl)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)	4.27	9.05	-14.46	2	6	0	77	416.543	7	↓ MOL2 SDF SMILES Flexibase

33224692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(2R)-2-[(3-methoxyphenyl)methoxy]propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohy N'-[(2R)-2-[(3-methoxyphenyl)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)	4.27	9.01	-14.45	2	6	0	77	416.543	7	↓ MOL2 SDF SMILES Flexibase

33224693

Analogs

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Popular Name: N'-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]butanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-car N'-[4-[3-(2-thienyl)-1,2,4-oxadi…

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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)	4.53	7.85	-18.85	2	7	0	97	444.582	7	↓ MOL2 SDF SMILES Flexibase

45415853

Analogs

8302890

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-anilino-2-oxo-ethyl)-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide N-(2-anilino-2-oxo-ethyl)-N-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)	4.63	9.5	-16.94	1	4	0	49	356.491	4	↓ MOL2 SDF SMILES Flexibase

52878105

Analogs

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Popular Name: N-ethyl-N-[2-(methylamino)-2-oxo-ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide N-ethyl-N-[2-(methylamino)-2-oxo…

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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)	3.44	6.42	-16.25	1	4	0	49	308.447	4	↓ MOL2 SDF SMILES Flexibase

53309727

Analogs

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Popular Name: N-allyl-2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]acetamide N-allyl-2-[4-(4,5,6,7,8,9-hexahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	6.39	-13.26	1	5	0	53	375.538	5	↓ MOL2 SDF SMILES Flexibase

18981198

Analogs

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Popular Name: [2-[[2-[(2-bromophenyl)amino]-2-oxo-ethyl]amino]-2-oxo-ethyl] [2-[[2-[(2-bromophenyl)amino]-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	10.02	-11.66	2	6	0	85	479.396	7	↓ MOL2 SDF SMILES Flexibase

36129587

Analogs

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Popular Name: N-cyclopropyl-N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide N-cyclopropyl-N-(2-hydroxyethyl)…

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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)	3.19	5.87	-9.59	1	3	0	41	293.432	4	↓ MOL2 SDF SMILES Flexibase

20896457

Analogs

42927388

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Popular Name: N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carboxamide N-[3-(2-oxopyrrolidin-1-yl)propy…

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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	7.99	-14.94	1	4	0	49	334.485	5	↓ MOL2 SDF SMILES Flexibase

12398729

Analogs

8014691

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Popular Name: N-[(2,6-dichlorophenyl)carbamoylmethyl]-N-ethyl-9-thiabicyclo[6.3.0]undeca-10,12-diene-10-carboxamid N-[(2,6-dichlorophenyl)carbamoyl…

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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)	6.27	-0.22	-14.94	1	4	0	49	439.408	5	↓ MOL2 SDF SMILES Flexibase

12402385

Analogs

12402386
1429598

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexah 2-[(4S)-4-(4-fluorophenyl)-7,7-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)	6.00	4.21	-11.72	0	4	0	61	476.617	2	↓ MOL2 SDF SMILES Flexibase

12402386

Analogs

12402385
1429598

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexah 2-[(4R)-4-(4-fluorophenyl)-7,7-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)	6.00	4.33	-11.47	0	4	0	61	476.617	2	↓ MOL2 SDF SMILES Flexibase

12402387

Analogs

12402388
1432339
1432340

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Popular Name: 2-[(4S)-7,7-dimethyl-4-(3-nitrophenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahy 2-[(4S)-7,7-dimethyl-4-(3-nitrop…

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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)	5.77	4.11	-15.85	0	7	0	107	503.624	3	↓ MOL2 SDF SMILES Flexibase

12402388

Analogs

12402387
1432339

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-7,7-dimethyl-4-(3-nitrophenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahy 2-[(4R)-7,7-dimethyl-4-(3-nitrop…

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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)	5.77	4.12	-15.24	0	7	0	107	503.624	3	↓ MOL2 SDF SMILES Flexibase

12402389

Analogs

12402390
12413280
12413282
12462755
12462756

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Popular Name: 2-[(4S)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloo 2-[(4S)-7,7-dimethyl-2,5-dioxo-4…

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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)	5.84	3.6	-12.61	0	4	0	61	458.627	2	↓ MOL2 SDF SMILES Flexibase

12402390

Analogs

12413280
12413282
12462755
12462756
12402389

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Popular Name: 2-[(4R)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloo 2-[(4R)-7,7-dimethyl-2,5-dioxo-4…

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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)	5.84	3.59	-11.86	0	4	0	61	458.627	2	↓ MOL2 SDF SMILES Flexibase

12402391

Analogs

12402392
1430168
1430169

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Popular Name: 2-[(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexah 2-[(4R)-4-(2-fluorophenyl)-7,7-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)	5.48	4.27	-14.48	0	4	0	61	476.617	2	↓ MOL2 SDF SMILES Flexibase

12402392

Analogs

12402391
1430168

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-4-(2-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexah 2-[(4S)-4-(2-fluorophenyl)-7,7-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)	5.48	4.27	-13.77	0	4	0	61	476.617	2	↓ MOL2 SDF SMILES Flexibase

12537857

Analogs

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Popular Name: N-(6-methyl-2-pyridyl)-4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carboxamide N-(6-methyl-2-pyridyl)-4,5,6,7,8…

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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)	4.07	9.33	-12.35	1	3	0	42	300.427	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	9.13	-25.54	2	3	1	43	301.435	2	↓ MOL2 SDF SMILES Flexibase

12539143

Analogs

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Popular Name: N-[2-(2-pyridyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carboxamide N-[2-(2-pyridyl)ethyl]-4,5,6,7,8…

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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)	3.85	8.15	-11.11	1	3	0	42	314.454	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	8.42	-35.97	2	3	1	43	315.462	4	↓ MOL2 SDF SMILES Flexibase

22701356

Analogs

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Popular Name: N-[4-(morpholinomethyl)thiazol-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carboxamide N-[4-(morpholinomethyl)thiazol-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	6.28	-8.03	1	5	0	54	391.562	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	5.31	-44.35	0	5	-1	61	390.554	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	8.55	-38.03	2	5	1	56	392.57	4	↓ MOL2 SDF SMILES Flexibase

13009420

Analogs

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Popular Name: N-ethyl-2-[4-[(4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carbonylamino)carbamoyl]phenoxy]acetamid N-ethyl-2-[4-[(4,5,6,7,8,9-hexah…

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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	7.58	-17.78	3	7	0	97	429.542	7	↓ MOL2 SDF SMILES Flexibase

36754567

Analogs

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Popular Name: N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-(3-pyridylsulfonyl)piperidine-4-carbohy N'-(4,5,6,7,8,9-hexahydrocyclooc…

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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	5.95	-16.36	2	8	0	108	476.624	5	↓ MOL2 SDF SMILES Flexibase

13010307

Analogs

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Popular Name: N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carbohydrazide N'-[4-(trifluoromethoxy)phenyl]s…

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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)	4.85	5.4	-12.64	2	6	0	85	448.488	6	↓ MOL2 SDF SMILES Flexibase

22717764

Analogs

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Popular Name: methyl 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)	5.56	12.01	-11.72	3	5	0	81	480.655	7	↓ MOL2 SDF SMILES Flexibase

22717768

Analogs

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Popular Name: methyl 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)	5.56	12.01	-11.78	3	5	0	81	480.655	7	↓ MOL2 SDF SMILES Flexibase

36866339

Analogs

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Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide N-[(3,4-dimethoxyphenyl)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)	4.51	10.05	-13.81	0	4	0	39	373.518	5	↓ MOL2 SDF SMILES Flexibase

36866347

Analogs

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Popular Name: N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide N-[(2,3-dimethoxyphenyl)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)	4.68	11.23	-13.4	0	4	0	39	373.518	5	↓ MOL2 SDF SMILES Flexibase

36866359

Analogs

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Popular Name: N-[2-(2-methylpropanoylamino)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide N-[2-(2-methylpropanoylamino)eth…

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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)	3.44	5.96	-10.96	2	4	0	58	322.474	5	↓ MOL2 SDF SMILES Flexibase

22754160

Analogs

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Popular Name: ethyl ethyl

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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)	5.94	12.94	-11.52	3	5	0	81	494.682	8	↓ MOL2 SDF SMILES Flexibase

22754163

Analogs

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Popular Name: ethyl ethyl

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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)	5.94	12.93	-11.63	3	5	0	81	494.682	8	↓ MOL2 SDF SMILES Flexibase

22757608

Analogs

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Popular Name: N'-[(2-chloro-3-pyridyl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carbohydrazide N'-[(2-chloro-3-pyridyl)sulfonyl…

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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	4.6	-48.43	1	6	-1	90	398.917	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	4.34	-14.81	2	6	0	88	399.925	4	↓ MOL2 SDF SMILES Flexibase

22759825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carbonyl)-1,3-dimethyl-2,4-dioxo-pyrido[5,6-e]pyrim N'-(4,5,6,7,8,9-hexahydrocyclooc…

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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	7.59	-13.48	2	9	0	115	441.513	3	↓ MOL2 SDF SMILES Flexibase

36966690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl(methyl)amino]butanoic 4-[4,5,6,7,8,9-hexahydrocyclooct…

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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)	3.25	9.32	-54.22	0	4	-1	60	308.423	5	↓ MOL2 SDF SMILES Flexibase

36966952

Analogs

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Popular Name: (3S)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)butanoic (3S)-3-(4,5,6,7,8,9-hexahydrocyc…

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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)	3.06	7.94	-50.18	1	4	-1	69	294.396	4	↓ MOL2 SDF SMILES Flexibase

36966954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)butanoic (3R)-3-(4,5,6,7,8,9-hexahydrocyc…

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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)	3.06	7.94	-49.54	1	4	-1	69	294.396	4	↓ MOL2 SDF SMILES Flexibase

36977341

Analogs

37564394
37993903
42270953
19835216
9550261

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-hydroxy-propanoic (2S)-2-(4,5,6,7,8,9-hexahydrocyc…

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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)	0.36	3.85	-57.93	2	5	-1	89	296.368	4	↓ MOL2 SDF SMILES Flexibase

36977343

Analogs

37564394
37993903
42270953
19835216
9550261

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-hydroxy-propanoic (2R)-2-(4,5,6,7,8,9-hexahydrocyc…

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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)	0.36	3.83	-57.65	2	5	-1	89	296.368	4	↓ MOL2 SDF SMILES Flexibase

23013250

Analogs

36793256
4948661

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carboxamide N-tert-butyl-4H,5H,6H,7H,8H,9H-c…

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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)	4.40	7.42	-7.49	1	2	0	29	265.422	2	↓ MOL2 SDF SMILES Flexibase

23015568

Analogs

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Popular Name: N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carbo N'-[(3-methyl-2-oxo-1,3-benzoxaz…

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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)	3.17	5.55	-19.75	2	8	0	110	435.527	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	5.84	-50.99	1	8	-1	112	434.519	4	↓ MOL2 SDF SMILES Flexibase

13281434

Analogs

39974067
39974068

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Popular Name:

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	11.92	-11.17	2	5	0	63	417.6	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	12.2	-45.53	3	5	1	64	418.608	8	↓ MOL2 SDF SMILES Flexibase

13404812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carbonylamino)thiazol-4-yl]acetic 2-[2-(4,5,6,7,8,9-hexahydrocyclo…

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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)	3.63	7.9	-53.79	1	5	-1	82	349.457	4	↓ MOL2 SDF SMILES Flexibase

23038043

Analogs

25777553
6651748

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5,6,7,8,9-hexahydrocycloocta[d]thiophen-2-yl-[4-(2-thienylsulfonyl)piperazin-1-yl]methanone 4,5,6,7,8,9-hexahydrocycloocta[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)	4.21	7.64	-13.56	0	5	0	58	424.613	3	↓ MOL2 SDF SMILES Flexibase

13428718

Analogs

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Popular Name: 3-(benzyl-(4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carbonyl)amino)propanoic 3-(benzyl-(4,5,6,7,8,9-hexahydro…

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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	11.34	-46.15	0	4	-1	60	370.494	6	↓ MOL2 SDF SMILES Flexibase

13429563

Analogs

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Popular Name: 7-(4,5,6,7,8,9-hexahydrocycloocta[d]thiophene-2-carbonylamino)-2,3-dihydro-1,4-benzodioxine-6-carbox 7-(4,5,6,7,8,9-hexahydrocyclooct…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	8.21	-52.75	1	6	-1	88	386.449	3	↓ MOL2 SDF SMILES Flexibase

54820974

Analogs

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Popular Name: N'-[3-(1-methylpyrazol-4-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide N'-[3-(1-methylpyrazol-4-yl)prop…

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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)	3.00	7.17	-12.46	2	6	0	76	360.483	5	↓ MOL2 SDF SMILES Flexibase

54820975

Analogs

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Popular Name: (3S)-1-butanoyl-N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-3-carbohydrazid (3S)-1-butanoyl-N'-(4,5,6,7,8,9-…

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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	8.46	-14.87	2	6	0	79	405.564	5	↓ MOL2 SDF SMILES Flexibase

54820976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-butanoyl-N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-3-carbohydrazid (3R)-1-butanoyl-N'-(4,5,6,7,8,9-…

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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	8.47	-14.82	2	6	0	79	405.564	5	↓ MOL2 SDF SMILES Flexibase

57993808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(6-nitro-3-pyridyl)piperazin-1-yl]methanone 4,5,6,7,8,9-hexahydrocycloocta[b…

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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)	4.28	10.88	-17.11	0	7	0	82	400.504	3	↓ MOL2 SDF SMILES Flexibase

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