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Popular Name: (4R)-N-[(3R)-1,1-dioxothian-3-yl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(3R)-1,1-dioxothian-3-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 0.72 -22.01 1 5 0 80 329.443 2 ↓
Mid Mid (pH 6-8) -0.04 1.39 -78.41 2 5 1 85 330.451 2 ↓

Analogs

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Popular Name: (4S)-N-[(3R)-1,1-dioxothian-3-yl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(3R)-1,1-dioxothian-3-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 0.19 -22.14 1 5 0 80 329.443 2 ↓
Mid Mid (pH 6-8) -0.04 0.79 -78.43 2 5 1 85 330.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3S)-1,1-dioxothian-3-yl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(3S)-1,1-dioxothian-3-yl…

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Activity (Go SEA)

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) -0.04 0.74 -23 1 5 0 80 329.443 2 ↓
Mid Mid (pH 6-8) -0.04 0.79 -78.4 2 5 1 85 330.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3S)-1,1-dioxothian-3-yl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(3S)-1,1-dioxothian-3-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.04 0.28 -23.26 1 5 0 80 329.443 2 ↓
Mid Mid (pH 6-8) -0.04 1.39 -78.38 2 5 1 85 330.451 2 ↓

Parameters Provided:

ring.id = 289573
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 = 289573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=289573&filter.purchasability=annotated

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