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Popular Name: 4-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]benzoic 4-[[(4S)-1,3-dioxan-4-yl]methyls…

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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) 2.36 6.53 -49.52 0 4 -1 59 253.299 4 ↓

Analogs

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Popular Name: 4-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]benzoic 4-[[(4R)-1,3-dioxan-4-yl]methyls…

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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) 2.36 6.54 -49.6 0 4 -1 59 253.299 4 ↓

Analogs

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Popular Name: 4-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]aniline 4-[[(4S)-1,3-dioxan-4-yl]methyls…

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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) 1.52 3.86 -6.42 2 3 0 44 225.313 3 ↓

Analogs

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Popular Name: 4-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]aniline 4-[[(4R)-1,3-dioxan-4-yl]methyls…

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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) 1.52 3.88 -6.47 2 3 0 44 225.313 3 ↓

Analogs

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Popular Name: 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5-methyl-aniline 2-[[(4S)-1,3-dioxan-4-yl]methyls…

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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) 2.31 4.6 -5.99 2 3 0 44 239.34 3 ↓

Analogs

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Popular Name: 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-methyl-aniline 2-[[(4R)-1,3-dioxan-4-yl]methyls…

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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) 2.31 4.63 -6.01 2 3 0 44 239.34 3 ↓

Analogs

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Popular Name: 4-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-methyl-aniline 4-[[(4S)-1,3-dioxan-4-yl]methyls…

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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) 1.90 4.42 -6.36 2 3 0 44 239.34 3 ↓

Analogs

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Popular Name: 4-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-methyl-aniline 4-[[(4R)-1,3-dioxan-4-yl]methyls…

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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) 1.90 4.45 -6.41 2 3 0 44 239.34 3 ↓

Analogs

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Popular Name: 4-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-fluoro-aniline 4-[[(4S)-1,3-dioxan-4-yl]methyls…

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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) 1.61 3.9 -8.51 2 3 0 44 243.303 3 ↓

Analogs

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Popular Name: 4-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-fluoro-aniline 4-[[(4R)-1,3-dioxan-4-yl]methyls…

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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) 1.61 3.93 -8.62 2 3 0 44 243.303 3 ↓

Analogs

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Popular Name: 2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5-fluoro-aniline 2-[[(4S)-1,3-dioxan-4-yl]methyls…

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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) 2.02 4 -5.92 2 3 0 44 243.303 3 ↓

Analogs

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Popular Name: 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-5-fluoro-aniline 2-[[(4R)-1,3-dioxan-4-yl]methyls…

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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) 2.02 4.03 -6.01 2 3 0 44 243.303 3 ↓

Analogs

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Popular Name: 3-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]aniline 3-chloro-2-[[(4S)-1,3-dioxan-4-y…

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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) 2.51 4.52 -5.56 2 3 0 44 259.758 3 ↓

Analogs

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Popular Name: 3-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]aniline 3-chloro-2-[[(4R)-1,3-dioxan-4-y…

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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) 2.51 4.53 -7.14 2 3 0 44 259.758 3 ↓

Analogs

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Popular Name: 3-chloro-4-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]aniline 3-chloro-4-[[(4S)-1,3-dioxan-4-y…

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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) 2.13 4.31 -7.37 2 3 0 44 259.758 3 ↓

Analogs

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Popular Name: 3-chloro-4-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]aniline 3-chloro-4-[[(4R)-1,3-dioxan-4-y…

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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) 2.13 4.34 -7.43 2 3 0 44 259.758 3 ↓

Analogs

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Popular Name: 5-bromo-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]aniline 5-bromo-2-[[(4S)-1,3-dioxan-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) 2.67 4.56 -5.44 2 3 0 44 304.209 3 ↓

Analogs

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Popular Name: 5-bromo-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]aniline 5-bromo-2-[[(4R)-1,3-dioxan-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) 2.67 4.59 -5.47 2 3 0 44 304.209 3 ↓

Parameters Provided:

ring.id = 126070
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 = 126070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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