UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(3R)-1,1-dioxothian-3-yl]-4,5,6,7-tetrahydrobenzofuran-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) 0.34 3.39 -54 2 4 1 64 270.374 2 ↓
Mid Mid (pH 6-8) 0.34 2.39 -12.04 1 4 0 59 269.366 2 ↓

Analogs

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Popular Name: (4S)-N-[(3R)-1,1-dioxothian-3-yl]-4,5,6,7-tetrahydrobenzofuran-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) 0.34 3.19 -54.27 2 4 1 64 270.374 2 ↓
Mid Mid (pH 6-8) 0.34 2.18 -12.06 1 4 0 59 269.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3S)-1,1-dioxothian-3-yl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(3S)-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) 0.34 3.19 -54.28 2 4 1 64 270.374 2 ↓
Mid Mid (pH 6-8) 0.34 2.19 -14.24 1 4 0 59 269.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3S)-1,1-dioxothian-3-yl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(3S)-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) 0.34 3.39 -53.94 2 4 1 64 270.374 2 ↓
Mid Mid (pH 6-8) 0.34 2.37 -12.9 1 4 0 59 269.366 2 ↓

Analogs

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Popular Name: (4S)-N-[(3R)-1,1-dioxothian-3-yl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-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) 1.44 4.92 -54.48 2 4 1 64 312.455 2 ↓
Mid Mid (pH 6-8) 1.44 3.92 -11.82 1 4 0 59 311.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3R)-1,1-dioxothian-3-yl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-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) 1.44 5.1 -54.41 2 4 1 64 312.455 2 ↓
Mid Mid (pH 6-8) 1.44 4.13 -11.93 1 4 0 59 311.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3S)-1,1-dioxothian-3-yl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(3S)-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) 1.44 5.11 -54.38 2 4 1 64 312.455 2 ↓
Mid Mid (pH 6-8) 1.44 4.1 -12.78 1 4 0 59 311.447 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3S)-1,1-dioxothian-3-yl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(3S)-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) 1.44 4.93 -54.5 2 4 1 64 312.455 2 ↓
Mid Mid (pH 6-8) 1.44 3.91 -14 1 4 0 59 311.447 2 ↓

Parameters Provided:

ring.id = 286479
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 = 286479 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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