UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-(azepan-1-ylsulfonylmethyl)phenyl]methanamine [4-(azepan-1-ylsulfonylmethyl)ph…

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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) 1.91 4.15 -55.02 3 4 1 65 283.417 4 ↓

Analogs

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Popular Name: [2-(azepan-1-ylsulfonylmethyl)phenyl]methanamine [2-(azepan-1-ylsulfonylmethyl)ph…

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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) 1.86 3.91 -55.83 3 4 1 65 283.417 4 ↓
Hi High (pH 8-9.5) 1.86 3.52 -10.41 2 4 0 63 282.409 4 ↓

Analogs

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Popular Name: (4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-methyl-azepane (4R)-1-[(3-fluorophenyl)methylsu…

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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) 2.87 6.79 -12.06 0 3 0 37 285.384 3 ↓

Analogs

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Popular Name: (4S)-1-[(3-fluorophenyl)methylsulfonyl]-4-methyl-azepane (4S)-1-[(3-fluorophenyl)methylsu…

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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) 2.87 6.47 -10.38 0 3 0 37 285.384 3 ↓

Analogs

36753817
36753817
36983908
36983908
37053005
37053005
37054106
37054106

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Popular Name: 1-(m-tolylmethylsulfonyl)azepane 1-(m-tolylmethylsulfonyl)azepane

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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) 3.15 6.79 -11.19 0 3 0 37 267.394 3 ↓

Analogs

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Popular Name: 1-[(3-chlorophenyl)methylsulfonyl]azepane 1-[(3-chlorophenyl)methylsulfony…

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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) 3.38 6.63 -11.36 0 3 0 37 287.812 3 ↓

Analogs

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Popular Name: 1-[(4-bromophenyl)methylsulfonyl]azepane 1-[(4-bromophenyl)methylsulfonyl…

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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) 3.53 6.45 -9.43 0 3 0 37 332.263 3 ↓

Analogs

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Popular Name: 1-[(2-chloro-6-fluoro-phenyl)methylsulfonyl]azepane 1-[(2-chloro-6-fluoro-phenyl)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) 3.47 6.6 -10.92 0 3 0 37 305.802 3 ↓

Analogs

21795047
21795047
21795951
21795951
37053005
37053005
37053626
37053626
37054106
37054106

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Popular Name: 1-(p-tolylmethylsulfonyl)azepane 1-(p-tolylmethylsulfonyl)azepane

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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) 3.17 6.8 -11.14 0 3 0 37 267.394 3 ↓

Analogs

36796984
36796984
36796985
36796985
36983545
36983545

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Popular Name: 1-[(4-fluorophenyl)methylsulfonyl]azepane 1-[(4-fluorophenyl)methylsulfony…

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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) 2.89 5.89 -9.92 0 3 0 37 271.357 3 ↓

Analogs

21790994
21790994
21798428
21798428
21802213
21802213
21806510
21806510
36753611
36753611

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Popular Name: 1-(o-tolylmethylsulfonyl)azepane 1-(o-tolylmethylsulfonyl)azepane

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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) 3.13 6.45 -9.39 0 3 0 37 267.394 3 ↓

Analogs

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Popular Name: 1-[(2-fluorophenyl)methylsulfonyl]azepane 1-[(2-fluorophenyl)methylsulfony…

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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) 2.84 5.84 -11 0 3 0 37 271.357 3 ↓

Analogs

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Popular Name: [3-(azepan-1-ylsulfonylmethyl)phenyl]methanamine [3-(azepan-1-ylsulfonylmethyl)ph…

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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) 1.89 4.18 -50.38 3 4 1 65 283.417 4 ↓
Hi High (pH 8-9.5) 1.89 3.78 -11.43 2 4 0 63 282.409 4 ↓

Parameters Provided:

ring.id = 54870
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 = 54870 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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