UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-[(3-methyl-8-quinolyl)sulfonylamino]phenyl]acetamide N-[3-[(3-methyl-8-quinolyl)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) 2.28 4.6 -21.25 2 6 0 88 355.419 4 ↓
Hi High (pH 8-9.5) 2.28 4.69 -68.96 1 6 -1 90 354.411 4 ↓
Lo Low (pH 4.5-6) 2.28 5.07 -37.46 3 6 1 89 356.427 4 ↓

Analogs

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Popular Name: N-(2-methoxy-5-methyl-phenyl)-3-methyl-quinoline-8-sulfonamide N-(2-methoxy-5-methyl-phenyl)-3-…

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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) 3.52 5.28 -17.33 1 5 0 68 342.42 4 ↓
Hi High (pH 8-9.5) 3.52 5.35 -61.87 0 5 -1 70 341.412 4 ↓

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-3-methyl-quinoline-8-sulfonamide N-(4-bromo-2-fluoro-phenyl)-3-me…

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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) 3.99 5.93 -13.83 1 4 0 59 395.253 3 ↓
Lo Low (pH 4.5-6) 3.99 6.42 -37.21 2 4 1 60 396.261 3 ↓

Analogs

23371635
23371635

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Popular Name: methyl methyl

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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 6.73 -14.56 1 6 0 85 390.848 5 ↓
Lo Low (pH 4.5-6) 3.53 7.21 -40.13 2 6 1 87 391.856 5 ↓

Analogs

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Popular Name: N-(5-fluoro-2-methyl-phenyl)-3-methyl-quinoline-8-sulfonamide N-(5-fluoro-2-methyl-phenyl)-3-m…

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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) 3.63 6.89 -13.82 1 4 0 59 330.384 3 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-3-methyl-quinoline-8-sulfonamide N-(2-bromophenyl)-3-methyl-quino…

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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) 3.85 6.42 -56.22 0 4 -1 61 376.255 3 ↓
Mid Mid (pH 6-8) 3.85 6.93 -37.93 1 4 0 62 377.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-3-methyl-quinoline-8-sulfonamide N-(3-bromophenyl)-3-methyl-quino…

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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) 3.87 6.01 -51.58 0 4 -1 61 376.255 3 ↓
Mid Mid (pH 6-8) 3.87 5.94 -14.51 1 4 0 59 377.263 3 ↓
Mid Mid (pH 6-8) 3.87 6.56 -31.81 1 4 0 62 377.263 3 ↓

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-3-methyl-quinoline-8-sulfonamide N-(2,3-dimethylphenyl)-3-methyl-…

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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) 3.89 7.58 -13.36 1 4 0 59 326.421 3 ↓
Mid Mid (pH 6-8) 3.89 7.64 -52.79 0 4 -1 61 325.413 3 ↓

Analogs

55667757
55667757

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Popular Name: N-(2,4-dimethylphenyl)-3-methyl-quinoline-8-sulfonamide N-(2,4-dimethylphenyl)-3-methyl-…

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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) 3.92 7.15 -13.51 1 4 0 59 326.421 3 ↓
Mid Mid (pH 6-8) 3.92 7.16 -60.75 0 4 -1 61 325.413 3 ↓
Mid Mid (pH 6-8) 3.92 7.69 -41.43 1 4 0 62 326.421 3 ↓

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-3-methyl-quinoline-8-sulfonamide N-(3,4-dimethylphenyl)-3-methyl-…

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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) 3.92 7.08 -14.15 1 4 0 59 326.421 3 ↓
Mid Mid (pH 6-8) 3.92 7.15 -57.05 0 4 -1 61 325.413 3 ↓

Analogs

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Popular Name: 3-methyl-N-(p-tolyl)quinoline-8-sulfonamide 3-methyl-N-(p-tolyl)quinoline-8-…

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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) 3.54 6.4 -61.14 0 4 -1 61 311.386 3 ↓
Mid Mid (pH 6-8) 3.54 6.36 -13.57 1 4 0 59 312.394 3 ↓
Mid Mid (pH 6-8) 3.54 6.92 -41.44 1 4 0 62 312.394 3 ↓

Analogs

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Popular Name: N-(3-chlorophenyl)-3-methyl-quinoline-8-sulfonamide N-(3-chlorophenyl)-3-methyl-quin…

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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) 3.74 6.24 -55.43 0 4 -1 61 331.804 3 ↓
Mid Mid (pH 6-8) 3.74 6.76 -37.56 1 4 0 62 332.812 3 ↓
Lo Low (pH 4.5-6) 3.74 6.22 -12.66 1 4 0 59 332.812 3 ↓

Analogs

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Popular Name: N-(3-fluorophenyl)-3-methyl-quinoline-8-sulfonamide N-(3-fluorophenyl)-3-methyl-quin…

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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) 3.23 5.79 -55.21 0 4 -1 61 315.349 3 ↓
Mid Mid (pH 6-8) 3.23 6.31 -37.61 1 4 0 62 316.357 3 ↓
Lo Low (pH 4.5-6) 3.23 5.77 -13.07 1 4 0 59 316.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-(3-methylsulfanylphenyl)quinoline-8-sulfonamide 3-methyl-N-(3-methylsulfanylphen…

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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) 3.50 6.74 -60.88 0 4 -1 61 343.453 4 ↓
Mid Mid (pH 6-8) 3.50 7.26 -40.73 1 4 0 62 344.461 4 ↓
Mid Mid (pH 6-8) 3.50 6.72 -14.25 1 4 0 59 344.461 4 ↓

Analogs

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Popular Name: N-(2-iodophenyl)-3-methyl-quinoline-8-sulfonamide N-(2-iodophenyl)-3-methyl-quinol…

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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) 4.12 6.55 -51.53 0 4 -1 61 423.255 3 ↓
Mid Mid (pH 6-8) 4.12 6.47 -14.79 1 4 0 59 424.263 3 ↓
Mid Mid (pH 6-8) 4.12 7.11 -32.73 1 4 0 62 424.263 3 ↓

Analogs

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Popular Name: 3-methyl-N-[3-(trifluoromethyl)phenyl]quinoline-8-sulfonamide 3-methyl-N-[3-(trifluoromethyl)p…

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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) 3.96 7.18 -47.55 0 4 -1 61 365.356 4 ↓
Mid Mid (pH 6-8) 3.96 7.28 -33.31 1 4 0 62 366.364 4 ↓
Mid Mid (pH 6-8) 3.96 7.1 -12.54 1 4 0 59 366.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-3-methyl-quinoline-8-sulfonamide N-(5-chloro-2-methoxy-phenyl)-3-…

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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) 3.75 6.09 -53.96 0 5 -1 70 361.83 4 ↓
Mid Mid (pH 6-8) 3.75 6.02 -14.5 1 5 0 68 362.838 4 ↓
Mid Mid (pH 6-8) 3.75 6.35 -38.66 1 5 0 72 362.838 4 ↓

Analogs

24218504
24218504

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Popular Name: 3-methyl-N-(3,4,5-trimethoxyphenyl)quinoline-8-sulfonamide 3-methyl-N-(3,4,5-trimethoxyphen…

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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) 2.72 4.96 -16.77 1 7 0 87 388.445 6 ↓
Mid Mid (pH 6-8) 2.72 5.03 -53.75 0 7 -1 89 387.437 6 ↓

Analogs

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Popular Name: N-(4-chloro-2-methyl-phenyl)-3-methyl-quinoline-8-sulfonamide N-(4-chloro-2-methyl-phenyl)-3-m…

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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) 4.14 6.61 -50.06 0 4 -1 61 345.831 3 ↓
Mid Mid (pH 6-8) 4.14 6.57 -14.07 1 4 0 59 346.839 3 ↓
Mid Mid (pH 6-8) 4.14 7.18 -31.72 1 4 0 62 346.839 3 ↓

Analogs

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Popular Name: N-(2-fluorophenyl)-3-methyl-quinoline-8-sulfonamide N-(2-fluorophenyl)-3-methyl-quin…

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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) 3.21 5.8 -60.63 0 4 -1 61 315.349 3 ↓
Mid Mid (pH 6-8) 3.21 6.32 -40.26 1 4 0 62 316.357 3 ↓
Lo Low (pH 4.5-6) 3.21 5.31 -16.39 1 4 0 59 316.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-methyl-8-quinolyl)sulfonylamino]benzamide 4-[(3-methyl-8-quinolyl)sulfonyl…

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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 2.6 -55.85 2 6 -1 104 340.384 4 ↓
Mid Mid (pH 6-8) 1.91 2.53 -19.93 3 6 0 102 341.392 4 ↓
Mid Mid (pH 6-8) 1.91 3.15 -36.3 3 6 0 105 341.392 4 ↓

Analogs

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Popular Name: N-(2,4-difluorophenyl)-3-methyl-quinoline-8-sulfonamide N-(2,4-difluorophenyl)-3-methyl-…

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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) 3.35 5.52 -51.61 0 4 -1 61 333.339 3 ↓
Mid Mid (pH 6-8) 3.35 6.09 -33.89 1 4 0 62 334.347 3 ↓
Mid Mid (pH 6-8) 3.35 5.45 -13.94 1 4 0 59 334.347 3 ↓

Analogs

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Popular Name: N-(2-chloro-4-fluoro-phenyl)-3-methyl-quinoline-8-sulfonamide N-(2-chloro-4-fluoro-phenyl)-3-m…

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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) 3.86 6.01 -48.63 0 4 -1 61 349.794 3 ↓
Mid Mid (pH 6-8) 3.86 6.58 -31.97 1 4 0 62 350.802 3 ↓
Lo Low (pH 4.5-6) 3.86 5.95 -13.41 1 4 0 59 350.802 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-3-methyl-quinoline-8-sulfonamide N-(3,4-difluorophenyl)-3-methyl-…

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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) 3.35 5.94 -46 0 4 -1 61 333.339 3 ↓
Mid Mid (pH 6-8) 3.35 5.87 -13.02 1 4 0 59 334.347 3 ↓
Mid Mid (pH 6-8) 3.35 6.51 -29.25 1 4 0 62 334.347 3 ↓

Analogs

24218504
24218504

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Popular Name: N-(3,4-dimethoxyphenyl)-3-methyl-quinoline-8-sulfonamide N-(3,4-dimethoxyphenyl)-3-methyl…

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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) 2.74 4.92 -60.04 0 6 -1 80 357.411 5 ↓
Mid Mid (pH 6-8) 2.74 5.44 -42.55 1 6 0 81 358.419 5 ↓
Mid Mid (pH 6-8) 2.74 4.9 -15.67 1 6 0 78 358.419 5 ↓

Analogs

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-3-methyl-quinoline-8-sulfonamide N-(3-chloro-4-fluoro-phenyl)-3-m…

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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) 3.86 6.29 -50.39 0 4 -1 61 349.794 3 ↓
Mid Mid (pH 6-8) 3.86 6.81 -35.44 1 4 0 62 350.802 3 ↓
Lo Low (pH 4.5-6) 3.86 6.27 -12.03 1 4 0 59 350.802 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethoxyphenyl)-3-methyl-quinoline-8-sulfonamide N-(3,5-dimethoxyphenyl)-3-methyl…

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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 4.33 -65.69 0 6 -1 80 357.411 5 ↓
Mid Mid (pH 6-8) 3.13 4.85 -45.1 1 6 0 81 358.419 5 ↓
Mid Mid (pH 6-8) 3.13 4.28 -16.08 1 6 0 78 358.419 5 ↓

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-3-methyl-quinoline-8-sulfonamide N-(3,5-dimethylphenyl)-3-methyl-…

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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) 3.92 7.05 -63.17 0 4 -1 61 325.413 3 ↓
Mid Mid (pH 6-8) 3.92 7.57 -42.35 1 4 0 62 326.421 3 ↓
Mid Mid (pH 6-8) 3.92 7.03 -13.87 1 4 0 59 326.421 3 ↓

Analogs

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Popular Name: N-(3-fluoro-4-methyl-phenyl)-3-methyl-quinoline-8-sulfonamide N-(3-fluoro-4-methyl-phenyl)-3-m…

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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) 3.63 6.43 -60.6 0 4 -1 61 329.376 3 ↓
Mid Mid (pH 6-8) 3.63 6.96 -42.55 1 4 0 62 330.384 3 ↓
Mid Mid (pH 6-8) 3.63 6.39 -14.44 1 4 0 59 330.384 3 ↓

Analogs

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Popular Name: 3-methyl-N-(2-methylsulfanylphenyl)quinoline-8-sulfonamide 3-methyl-N-(2-methylsulfanylphen…

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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) 3.48 6.47 -58.1 0 4 -1 61 343.453 4 ↓
Mid Mid (pH 6-8) 3.48 6.4 -16.54 1 4 0 59 344.461 4 ↓
Mid Mid (pH 6-8) 3.48 7.04 -36.18 1 4 0 62 344.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluoro-4-methyl-phenyl)-3-methyl-quinoline-8-sulfonamide N-(2-fluoro-4-methyl-phenyl)-3-m…

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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) 3.63 6.58 -64.63 0 4 -1 61 329.376 3 ↓
Mid Mid (pH 6-8) 3.63 7.1 -44.47 1 4 0 62 330.384 3 ↓
Mid Mid (pH 6-8) 3.63 6 -16.03 1 4 0 59 330.384 3 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-methyl-quinoline-8-sulfonamide N-(3-chloro-4-methoxy-phenyl)-3-…

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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) 3.75 5.71 -51.04 0 5 -1 70 361.83 4 ↓
Mid Mid (pH 6-8) 3.75 5.64 -14.13 1 5 0 68 362.838 4 ↓
Mid Mid (pH 6-8) 3.75 6.26 -31.46 1 5 0 72 362.838 4 ↓

Analogs

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Popular Name: N-(2-fluoro-5-methyl-phenyl)-3-methyl-quinoline-8-sulfonamide N-(2-fluoro-5-methyl-phenyl)-3-m…

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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) 3.63 6.58 -65.02 0 4 -1 61 329.376 3 ↓
Mid Mid (pH 6-8) 3.63 7.1 -44.62 1 4 0 62 330.384 3 ↓
Lo Low (pH 4.5-6) 3.63 5.99 -16.48 1 4 0 59 330.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-3-methyl-quinoline-8-sulfonamide N-(5-chloro-2-methyl-phenyl)-3-m…

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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) 4.14 7.01 -58.04 0 4 -1 61 345.831 3 ↓
Mid Mid (pH 6-8) 4.14 6.98 -13.54 1 4 0 59 346.839 3 ↓
Mid Mid (pH 6-8) 4.14 7.54 -40.69 1 4 0 62 346.839 3 ↓

Analogs

24222402
24222402
55667757
55667757

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Popular Name: N-(2,6-dimethylphenyl)-3-methyl-quinoline-8-sulfonamide N-(2,6-dimethylphenyl)-3-methyl-…

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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) 3.89 7.26 -12.62 1 4 0 59 326.421 3 ↓
Mid Mid (pH 6-8) 3.89 7.54 -54.71 0 4 -1 61 325.413 3 ↓

Analogs

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Popular Name: N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methyl-quinoline-8-sulfonamide N-[3-chloro-4-(difluoromethoxy)p…

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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) 4.31 5.51 -53.2 0 5 -1 70 397.81 5 ↓
Mid Mid (pH 6-8) 4.31 6.07 -34.38 1 5 0 72 398.818 5 ↓
Lo Low (pH 4.5-6) 4.31 5.43 -16.43 1 5 0 68 398.818 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.02 5.36 -63.95 0 8 -1 106 415.447 7 ↓
Mid Mid (pH 6-8) 3.02 5.94 -42.6 1 8 0 107 416.455 7 ↓
Mid Mid (pH 6-8) 3.02 5.29 -20.36 1 8 0 104 416.455 7 ↓

Analogs

23371177
23371177
23371215
23371215

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Popular Name: propyl propyl

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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) 4.14 8.09 -56.61 0 6 -1 87 383.449 7 ↓
Mid Mid (pH 6-8) 4.14 8.63 -41.19 1 6 0 89 384.457 7 ↓
Lo Low (pH 4.5-6) 4.14 8.07 -14.85 1 6 0 85 384.457 7 ↓

Analogs

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Popular Name: N-(4-fluoro-2-methyl-phenyl)-3-methyl-quinoline-8-sulfonamide N-(4-fluoro-2-methyl-phenyl)-3-m…

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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) 3.63 6.56 -54.3 0 4 -1 61 329.376 3 ↓
Mid Mid (pH 6-8) 3.63 7.08 -38.6 1 4 0 62 330.384 3 ↓
Mid Mid (pH 6-8) 3.63 6.07 -13.86 1 4 0 59 330.384 3 ↓

Analogs

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Popular Name: N-(4-chloro-2,5-dimethoxy-phenyl)-3-methyl-quinoline-8-sulfonamide N-(4-chloro-2,5-dimethoxy-phenyl…

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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) 3.74 4.49 -56.36 0 6 -1 80 391.856 5 ↓
Mid Mid (pH 6-8) 3.74 4.47 -16.83 1 6 0 78 392.864 5 ↓
Mid Mid (pH 6-8) 3.74 5.07 -37.36 1 6 0 81 392.864 5 ↓

Analogs

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Popular Name: N,N-diethyl-4-[(3-methyl-8-quinolyl)sulfonylamino]benzamide N,N-diethyl-4-[(3-methyl-8-quino…

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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) 2.81 7.49 -62.56 0 6 -1 81 396.492 6 ↓
Mid Mid (pH 6-8) 2.81 8.03 -46.56 1 6 0 83 397.5 6 ↓
Lo Low (pH 4.5-6) 2.81 7.38 -17.95 1 6 0 79 397.5 6 ↓

Analogs

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Popular Name: N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]quinoline-8-sulfonamide N-[3-(2,2,3,3-tetrafluoropropoxy…

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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) 4.84 7.74 -22.69 1 6 0 78 512.403 10 ↓
Hi High (pH 8-9.5) 4.84 7.84 -61.2 0 6 -1 80 511.395 10 ↓

Analogs

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Popular Name: N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]quinoline-8-sulfonamide N-[3,5-bis(2,2,2-trifluoroethoxy…

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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) 4.55 6.45 -19.82 1 6 0 78 480.386 9 ↓
Hi High (pH 8-9.5) 4.55 6.53 -58.88 0 6 -1 80 479.378 9 ↓

Analogs

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Popular Name: N-(2-iodophenyl)quinoline-8-sulfonamide N-(2-iodophenyl)quinoline-8-sulf…

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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) 3.70 5.78 -15.66 1 4 0 59 410.236 3 ↓
Hi High (pH 8-9.5) 3.70 5.86 -52.41 0 4 -1 61 409.228 3 ↓

Analogs

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Popular Name: N-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-8-sulfonamide N-[2-fluoro-5-(trifluoromethyl)p…

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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) 3.65 5.7 -14.53 1 4 0 59 370.327 4 ↓

Analogs

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Popular Name: N-(4-bromo-2-chloro-phenyl)quinoline-8-sulfonamide N-(4-bromo-2-chloro-phenyl)quino…

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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) 4.08 6.61 -10.47 1 4 0 59 397.681 3 ↓

Analogs

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Popular Name: N-[(2R)-2-hydroxypropyl]-3-methyl-N-phenyl-quinoline-8-sulfonamide N-[(2R)-2-hydroxypropyl]-3-methy…

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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) 3.06 6.73 -17.83 1 5 0 71 356.447 5 ↓

Analogs

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Popular Name: N-[(2S)-2-hydroxypropyl]-3-methyl-N-phenyl-quinoline-8-sulfonamide N-[(2S)-2-hydroxypropyl]-3-methy…

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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) 3.06 6.4 -13.97 1 5 0 71 356.447 5 ↓

Analogs

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Popular Name: N,N,4-trimethyl-3-[(3-methyl-8-quinolyl)sulfonylamino]benzamide N,N,4-trimethyl-3-[(3-methyl-8-q…

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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) 2.43 6.34 -73.81 0 6 -1 81 382.465 4 ↓
Mid Mid (pH 6-8) 2.43 6.86 -53.94 1 6 0 83 383.473 4 ↓
Mid Mid (pH 6-8) 2.43 6.19 -24.49 1 6 0 79 383.473 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.40 4.86 -64.99 1 7 -1 99 384.437 6 ↓
Mid Mid (pH 6-8) 3.40 5.39 -47.01 2 7 0 101 385.445 6 ↓
Mid Mid (pH 6-8) 3.40 4.84 -16.27 2 7 0 97 385.445 6 ↓

Parameters Provided:

ring.id = 103083
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 = 103083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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