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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    7450663
    7450663
    13958714
    13958714

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-disec-butylamino-6-methyl-thiochromen-4-one 3-disec-butylamino-6-methyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.33 1.68 -8.21 0 2 0 20 303.471 5 ↓

    Analogs

    13958714
    13958714
    7450655
    7450655

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-disec-butylamino-6-methyl-thiochromen-4-one 3-disec-butylamino-6-methyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.33 0.83 -7.73 0 2 0 20 303.471 5 ↓

    Analogs

    7450688
    7450688
    13958716
    13958716

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-3-disec-butylamino-thiochromen-4-one 6-chloro-3-disec-butylamino-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.56 0.32 -7.49 0 2 0 20 323.889 5 ↓

    Analogs

    13958716
    13958716
    7450682
    7450682

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-3-disec-butylamino-thiochromen-4-one 6-chloro-3-disec-butylamino-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.56 0.36 -7.47 0 2 0 20 323.889 5 ↓

    Analogs

    7450706
    7450706
    5075375
    5075375
    5075381
    5075381
    5075382
    5075382

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromo-thiochromen-4-one 3-(3,4,4a,5,6,7,8,8a-octahydro-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) 5.45 -2.03 -7.97 0 2 0 20 378.335 1 ↓

    Analogs

    5075375
    5075375
    5075381
    5075381
    5075382
    5075382

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromo-thiochromen-4-one 3-(3,4,4a,5,6,7,8,8a-octahydro-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) 5.45 -2.22 -7.05 0 2 0 20 378.335 1 ↓

    Analogs

    5202409
    5202409
    5202430
    5202430

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(3S,5R)-3,5-dimethyl-1-piperidyl]-6-methyl-thiochromen-4-one 3-[(3S,5R)-3,5-dimethyl-1-piperi…

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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) 4.54 10.34 -8.56 0 2 0 20 287.428 1 ↓

    Analogs

    12401526
    12401526

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 7.92 14.37 -10.78 1 3 0 46 450.003 5 ↓

    Analogs

    12401524
    12401524

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 7.92 14.36 -10.68 1 3 0 46 450.003 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-[2-(1-hydroxycyclohexyl)ethynyl]-1-methoxy-thioxanthen-9-one 7-[2-(1-hydroxycyclohexyl)ethyny…

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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) 5.74 10.43 -14.01 1 3 0 47 364.466 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-benzylpiperazin-1-yl)-6-methoxy-thiochromen-4-one 3-(4-benzylpiperazin-1-yl)-6-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) 3.81 9.01 -12.8 0 4 0 33 366.486 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-methoxy-4-oxo-thiochromene-3-carboxylic 7-methoxy-4-oxo-thiochromene-3-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) 1.99 6.38 -61.68 0 4 -1 66 235.24 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-7-chloro-9H-thioxanthen-9-one 2-amino-7-chloro-9H-thioxanthen-…

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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) 3.92 6.33 -8.57 2 2 0 43 261.733 0 ↓

    Parameters Provided:

    ring.id = 5459
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 = 5459 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=5459&filter.purchasability=annotated

    Embed Link to Results

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