UCSF
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Analogs

42192094
42192094
42194277
42194277
42194279
42194279

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Popular Name: 2-[(2S)-2-morpholinopropyl]sulfonylaniline 2-[(2S)-2-morpholinopropyl]sulfo…

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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 0.58 -13.41 2 5 0 73 284.381 4 ↓

Analogs

42192094
42192094
42194277
42194277
42194279
42194279

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-morpholinopropyl]sulfonylaniline 2-[(2R)-2-morpholinopropyl]sulfo…

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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 0.94 -13.01 2 5 0 73 284.381 4 ↓

Analogs

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Popular Name: 4-[2-(3-methoxyphenyl)sulfonylethyl]-2,2-dimethyl-morpholine 4-[2-(3-methoxyphenyl)sulfonylet…

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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 2.39 -12.27 0 5 0 56 313.419 5 ↓
Lo Low (pH 4.5-6) 1.52 4.35 -49.69 1 5 1 57 314.427 5 ↓

Analogs

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Popular Name: 1-[(2R)-4-[2-(3-methoxyphenyl)sulfonylethyl]morpholin-2-yl]-N,N-dimethyl-methanamine 1-[(2R)-4-[2-(3-methoxyphenyl)su…

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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 2.89 -43.53 1 6 1 60 343.469 7 ↓
Hi High (pH 8-9.5) 0.73 0.44 -12.86 0 6 0 59 342.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-4-[2-(3-methoxyphenyl)sulfonylethyl]morpholin-2-yl]-N,N-dimethyl-methanamine 1-[(2S)-4-[2-(3-methoxyphenyl)su…

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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 2.92 -43.12 1 6 1 60 343.469 7 ↓
Hi High (pH 8-9.5) 0.73 0.4 -12.91 0 6 0 59 342.461 7 ↓

Analogs

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Popular Name: 1-[(2R)-4-[2-(2,5-dimethylphenyl)sulfonylethyl]morpholin-2-yl]-N,N-dimethyl-methanamine 1-[(2R)-4-[2-(2,5-dimethylphenyl…

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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) 1.97 4.88 -42.55 1 5 1 51 341.497 6 ↓
Hi High (pH 8-9.5) 1.97 2.3 -11.81 0 5 0 50 340.489 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-4-[2-(2,5-dimethylphenyl)sulfonylethyl]morpholin-2-yl]-N,N-dimethyl-methanamine 1-[(2S)-4-[2-(2,5-dimethylphenyl…

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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) 1.97 4.89 -42.69 1 5 1 51 341.497 6 ↓
Hi High (pH 8-9.5) 1.97 2.41 -11.58 0 5 0 50 340.489 6 ↓

Analogs

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Popular Name: 3-(2-morpholinoethylsulfonyl)benzoic 3-(2-morpholinoethylsulfonyl)ben…

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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) 0.57 1.99 -54.68 0 6 -1 87 298.34 5 ↓
Lo Low (pH 4.5-6) 0.57 4.26 -80.77 1 6 0 88 299.348 5 ↓

Analogs

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Popular Name: 2-bromo-5-(2-morpholinoethylsulfonyl)benzoic 2-bromo-5-(2-morpholinoethylsulf…

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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) 0.99 2.48 -52.1 0 6 -1 87 377.236 5 ↓
Lo Low (pH 4.5-6) 0.99 4.75 -78.36 1 6 0 88 378.244 5 ↓

Analogs

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Popular Name: 2-methyl-5-(2-morpholinoethylsulfonyl)benzoic 2-methyl-5-(2-morpholinoethylsul…

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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) 0.63 2.63 -56.17 0 6 -1 87 312.367 5 ↓
Lo Low (pH 4.5-6) 0.63 4.91 -81.19 1 6 0 88 313.375 5 ↓

Analogs

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Popular Name: 4-methyl-3-(2-morpholinoethylsulfonyl)benzoic 4-methyl-3-(2-morpholinoethylsul…

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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) 1.41 2.61 -58.68 0 6 -1 87 312.367 5 ↓
Lo Low (pH 4.5-6) 1.41 4.88 -89.13 1 6 0 88 313.375 5 ↓

Analogs

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Popular Name: 2-fluoro-5-(2-morpholinoethylsulfonyl)benzoic 2-fluoro-5-(2-morpholinoethylsul…

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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 2.02 -56.54 0 6 -1 87 316.33 5 ↓
Lo Low (pH 4.5-6) 0.35 4.3 -83.86 1 6 0 88 317.338 5 ↓

Analogs

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Popular Name: 4-fluoro-3-(2-morpholinoethylsulfonyl)benzoic 4-fluoro-3-(2-morpholinoethylsul…

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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) 1.13 2.02 -50.13 0 6 -1 87 316.33 5 ↓
Lo Low (pH 4.5-6) 1.13 4.29 -76.19 1 6 0 88 317.338 5 ↓

Analogs

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Popular Name: 4-chloro-3-(2-morpholinoethylsulfonyl)benzoic 4-chloro-3-(2-morpholinoethylsul…

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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) 1.64 2.38 -49.99 0 6 -1 87 332.785 5 ↓
Lo Low (pH 4.5-6) 1.64 4.66 -75.58 1 6 0 88 333.793 5 ↓

Analogs

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Popular Name: 2-chloro-5-(2-morpholinoethylsulfonyl)benzoic 2-chloro-5-(2-morpholinoethylsul…

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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) 0.86 2.38 -52.98 0 6 -1 87 332.785 5 ↓
Lo Low (pH 4.5-6) 0.86 4.65 -79.4 1 6 0 88 333.793 5 ↓

Parameters Provided:

ring.id = 55518
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 = 55518 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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