UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[1-[(3S)-1,1-dioxothian-3-yl]tetrazol-5-yl]sulfanylacetic 2-[1-[(3S)-1,1-dioxothian-3-yl]t…

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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) -0.73 1.9 -49.13 0 8 -1 118 291.334 4 ↓

Analogs

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Popular Name: 2-[1-[(3R)-1,1-dioxothian-3-yl]tetrazol-5-yl]sulfanylacetic 2-[1-[(3R)-1,1-dioxothian-3-yl]t…

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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) -0.73 1.9 -49.1 0 8 -1 118 291.334 4 ↓

Analogs

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Popular Name: N-[[1-[(3R)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]ethanamine N-[[1-[(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) -0.85 0.72 -60.13 2 7 1 94 260.343 4 ↓
Hi High (pH 8-9.5) -0.85 -0.64 -15.04 1 7 0 90 259.335 4 ↓

Analogs

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Popular Name: N-[[1-[(3S)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]ethanamine N-[[1-[(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) -0.85 0.72 -57.99 2 7 1 94 260.343 4 ↓
Hi High (pH 8-9.5) -0.85 -0.64 -16.02 1 7 0 90 259.335 4 ↓

Analogs

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Popular Name: N-[[1-[(3R)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[1-[(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 1.68 -55.31 2 7 1 94 288.397 4 ↓
Hi High (pH 8-9.5) -0.04 0.44 -14.52 1 7 0 90 287.389 4 ↓

Analogs

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Popular Name: N-[[1-[(3S)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[1-[(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) -0.04 1.68 -52.81 2 7 1 94 288.397 4 ↓
Hi High (pH 8-9.5) -0.04 0.45 -15.43 1 7 0 90 287.389 4 ↓

Analogs

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Popular Name: N-[[1-[(3R)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[1-[(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) -0.10 2.16 -61.31 2 7 1 94 288.397 5 ↓
Hi High (pH 8-9.5) -0.10 0.95 -14.9 1 7 0 90 287.389 5 ↓

Analogs

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Popular Name: N-[[1-[(3S)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[1-[(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) -0.10 2.16 -59.04 2 7 1 94 288.397 5 ↓
Hi High (pH 8-9.5) -0.10 0.95 -15.68 1 7 0 90 287.389 5 ↓

Analogs

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Popular Name: N-[[1-[(3R)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]-2-methoxy-ethanamine N-[[1-[(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) -1.24 -0.15 -61.51 2 8 1 104 290.369 6 ↓
Mid Mid (pH 6-8) -1.24 -1.49 -16.76 1 8 0 99 289.361 6 ↓

Analogs

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Popular Name: N-[[1-[(3S)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]-2-methoxy-ethanamine N-[[1-[(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) -1.24 -0.15 -59.26 2 8 1 104 290.369 6 ↓
Mid Mid (pH 6-8) -1.24 -1.49 -17.61 1 8 0 99 289.361 6 ↓

Analogs

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Popular Name: N-[[1-[(3R)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]propan-1-amine N-[[1-[(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) -0.35 1.47 -61.12 2 7 1 94 274.37 5 ↓
Hi High (pH 8-9.5) -0.35 0.12 -14.94 1 7 0 90 273.362 5 ↓

Analogs

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Popular Name: N-[[1-[(3S)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]propan-1-amine N-[[1-[(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) -0.35 1.47 -58.93 2 7 1 94 274.37 5 ↓
Hi High (pH 8-9.5) -0.35 0.11 -15.88 1 7 0 90 273.362 5 ↓

Analogs

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Popular Name: N-[[1-[(3R)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]propan-2-amine N-[[1-[(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) -0.56 1.25 -57.34 2 7 1 94 274.37 4 ↓
Hi High (pH 8-9.5) -0.56 0.05 -14.93 1 7 0 90 273.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(3S)-1,1-dioxothian-3-yl]tetrazol-5-yl]methyl]propan-2-amine N-[[1-[(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) -0.56 1.24 -55.19 2 7 1 94 274.37 4 ↓
Hi High (pH 8-9.5) -0.56 0.05 -15.9 1 7 0 90 273.362 4 ↓

Parameters Provided:

ring.id = 290474
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 = 290474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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