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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    8302890
    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-hydrazino-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile 2-hydrazino-5,6,7,8,9,10-hexahyd…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.39 5.07 -6.03 3 4 0 75 216.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-2-(4-hydroxy-1-piperidyl)acetamide N-(6,7,8,9,10,11-hexahydro-5H-cy…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.76 -4.68 -40.91 4 5 1 70 370.517 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(S)-cyclopropyl-(2-hydroxy-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]-N-phenyl-be 3-[(S)-cyclopropyl-(2-hydroxy-4-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 36 0.31 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 36 0.31 Binding ≤ 1μM
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 36 0.31 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.70 11.08 -17.73 2 6 0 97 479.598 6 ↓
    Hi High (pH 8-9.5) 5.70 11.71 -111.71 0 6 -2 102 477.582 6 ↓
    Mid Mid (pH 6-8) 5.70 11.61 -47.31 1 6 -1 99 478.59 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(R)-cyclopropyl-(2-hydroxy-4-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]-N-phenyl-be 3-[(R)-cyclopropyl-(2-hydroxy-4-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 36 0.31 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 36 0.31 Binding ≤ 1μM
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 36 0.31 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.70 11.25 -20.57 2 6 0 97 479.598 6 ↓
    Hi High (pH 8-9.5) 5.70 11.82 -109.36 0 6 -2 102 477.582 6 ↓
    Mid Mid (pH 6-8) 5.70 11.79 -44.28 1 6 -1 99 478.59 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-[(S)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]oc N-[3-[(S)-cyclopropyl-(4-hydroxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 6 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 6 0.32 Binding ≤ 1μM
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 6 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 7.63 13.59 -15.65 2 6 0 97 515.716 12 ↓
    Hi High (pH 8-9.5) 7.63 14.12 -43.54 1 6 -1 99 514.708 12 ↓
    Hi High (pH 8-9.5) 7.63 14.12 -115.54 0 6 -2 102 513.7 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-[(R)-cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]oc N-[3-[(R)-cyclopropyl-(4-hydroxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 6 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 6 0.32 Binding ≤ 1μM
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 6 0.32 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 7.63 13.71 -65.2 1 6 -1 99 514.708 12 ↓
    Hi High (pH 8-9.5) 7.63 14.07 -41.96 1 6 -1 99 514.708 12 ↓
    Hi High (pH 8-9.5) 7.63 14.24 -111.03 0 6 -2 102 513.7 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    42927388
    42927388

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-yl)-N-(4-pyridylmethyl)methanamine 1-(6,7,8,9,10,11-hexahydro-5H-cy…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.99 -1.79 -49.16 3 3 1 45 320.46 4 ↓

    Analogs

    8014691
    8014691

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    12402386
    12402386
    1429598
    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 (Ų) 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 ↓

    Analogs

    12402385
    12402385
    1429598
    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 (Ų) 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 ↓

    Analogs

    12402388
    12402388
    1432339
    1432339
    1432340
    1432340

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    12402387
    12402387
    1432339
    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 (Ų) 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 ↓

    Analogs

    12402390
    12402390
    12413280
    12413280
    12413282
    12413282
    12462755
    12462755
    12462756
    12462756

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    12413280
    12413280
    12413282
    12413282
    12462755
    12462755
    12462756
    12462756
    12402389
    12402389

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    12402392
    12402392
    1430168
    1430168
    1430169
    1430169

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    12402391
    12402391
    1430168
    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 (Ų) 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 ↓

    Analogs

    12416932
    12416932
    1709089
    1709089
    5029945
    5029945

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1E,5S)-cyclooctene-1,5-dicarboxylic (1E,5S)-cyclooctene-1,5-dicarbox…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.32 0.46 -113.95 0 4 -2 80 196.202 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓
    Lo Low (pH 4.5-6) 4.07 9.13 -25.54 2 3 1 43 301.435 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓
    Lo Low (pH 4.5-6) 3.85 8.42 -35.97 2 3 1 43 315.462 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓
    Hi High (pH 8-9.5) 3.92 5.31 -44.35 0 5 -1 61 390.554 4 ↓
    Lo Low (pH 4.5-6) 3.86 8.55 -38.03 2 5 1 56 392.57 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓
    Mid Mid (pH 6-8) 3.61 4.34 -14.81 2 6 0 88 399.925 4 ↓

    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 (Ų) 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 ↓

    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓

    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 (Ų) 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 ↓

    Analogs

    37564394
    37564394
    37993903
    37993903
    42270953
    42270953
    19835216
    19835216
    9550261
    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 (Ų) 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 ↓

    Analogs

    37564394
    37564394
    37993903
    37993903
    42270953
    42270953
    19835216
    19835216
    9550261
    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 (Ų) 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 ↓

    Analogs

    36793256
    36793256
    4948661
    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 (Ų) 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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 (Ų) 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 ↓
    Mid Mid (pH 6-8) 3.17 5.84 -50.99 1 8 -1 112 434.519 4 ↓

    Analogs

    39974067
    39974067
    39974068
    39974068

    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 (Ų) 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 ↓
    Lo Low (pH 4.5-6) 4.76 12.2 -45.53 3 5 1 64 418.608 8 ↓

    Parameters Provided:

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    Structural Results Found: (before additional filtering)

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    Permalink

    //zinc12.docking.org/results/combination?ring.id=4205&filter.purchasability=annotated

    Embed Link to Results

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