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

Analogs

36159958
36159958
36159964
36159964
36159968
36159968

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptyl]methanamine [(1R,2R)-2-(1,1-dioxo-1,4-thiazi…

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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) 0.69 0.28 -59.95 3 4 1 65 261.411 2 ↓
Lo Low (pH 4.5-6) 0.69 1.6 -139.45 4 4 2 66 262.419 2 ↓

Analogs

36159964
36159964
36159968
36159968
36159954
36159954

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptyl]methanamine [(1S,2R)-2-(1,1-dioxo-1,4-thiazi…

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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) 0.69 0.6 -59.9 3 4 1 65 261.411 2 ↓
Lo Low (pH 4.5-6) 0.69 1.84 -139.52 4 4 2 66 262.419 2 ↓

Analogs

36159968
36159968
36159954
36159954
36159958
36159958

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptyl]methanamine [(1R,2S)-2-(1,1-dioxo-1,4-thiazi…

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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) 0.69 0.46 -60.04 3 4 1 65 261.411 2 ↓
Lo Low (pH 4.5-6) 0.69 1.86 -139.49 4 4 2 66 262.419 2 ↓

Analogs

36159954
36159954
36159958
36159958
36159964
36159964

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptyl]methanamine [(1S,2S)-2-(1,1-dioxo-1,4-thiazi…

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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) 0.69 0.38 -60.5 3 4 1 65 261.411 2 ↓
Lo Low (pH 4.5-6) 0.69 1.98 -138.79 4 4 2 66 262.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptyl]methanamine [1-(1,1-dioxo-1,4-thiazinan-4-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) 0.89 -0.21 -58.7 3 4 1 65 261.411 2 ↓

Analogs

36161394
36161394
36161397
36161397
36161401
36161401

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptanecarbonitrile (1S,2R)-2-(1,1-dioxo-1,4-thiazin…

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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) 1.67 1.59 -16.44 0 4 0 61 256.371 1 ↓
Lo Low (pH 4.5-6) 1.67 3.55 -64.82 1 4 1 62 257.379 1 ↓

Analogs

36161397
36161397
36161401
36161401
36161391
36161391

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptanecarbonitrile (1R,2R)-2-(1,1-dioxo-1,4-thiazin…

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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) 1.67 2.53 -13.27 0 4 0 61 256.371 1 ↓
Lo Low (pH 4.5-6) 1.67 4.07 -52 1 4 1 62 257.379 1 ↓

Analogs

36161401
36161401
36161391
36161391
36161394
36161394

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptanecarbonitrile (1S,2S)-2-(1,1-dioxo-1,4-thiazin…

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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) 1.67 2.73 -13.79 0 4 0 61 256.371 1 ↓
Lo Low (pH 4.5-6) 1.67 4.12 -53.99 1 4 1 62 257.379 1 ↓

Analogs

36161391
36161391
36161394
36161394
36161397
36161397

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptanecarbonitrile (1R,2S)-2-(1,1-dioxo-1,4-thiazin…

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) 1.67 2.5 -14.16 0 4 0 61 256.371 1 ↓
Lo Low (pH 4.5-6) 1.67 4.21 -55.49 1 4 1 62 257.379 1 ↓

Parameters Provided:

ring.id = 77711
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 = 77711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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