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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-hydroxy-3,5-ditert-butyl-phenyl)imino-1H-indole-2-carboxamide N-(4-hydroxy-3,5-ditert-butyl-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) 5.79 10.1 -14.46 2 5 0 74 377.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-oxo-3-[N'-(2-phenylacetyl)hydrazino]-1-naphthylidene]benzenesulfonamide N-[4-oxo-3-[N'-(2-phenylacetyl)h…

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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 8.3 -20.5 2 7 0 105 445.5 6 ↓

Analogs

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Popular Name: N-[3-(N'-benzoylhydrazino)-4-oxo-1-naphthylidene]-4-bromo-benzenesulfonamide N-[3-(N'-benzoylhydrazino)-4-oxo…

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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) 4.67 8.2 -15.92 2 7 0 105 510.369 5 ↓

Analogs

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Popular Name: N-(3,5-dichloro-4-oxo-cyclohexa-2,5-dien-1-ylidene)-N'-(p-tolylsulfonyl)acetamidine N-(3,5-dichloro-4-oxo-cyclohexa-…

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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) 4.13 6.36 -11.09 0 5 0 76 371.245 3 ↓

Analogs

26787050
26787050
4167588
4167588

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(p-tolylsulfonyl)benzamidine 4-chloro-N-(4-oxocyclohexa-2,5-d…

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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) 4.15 8.94 -13.32 0 5 0 76 398.871 4 ↓

Analogs

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Popular Name: (4Z)-4-[2-(1-piperidyl)ethoxyimino]benzo[f]benzofuran-9-one (4Z)-4-[2-(1-piperidyl)ethoxyimi…

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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 9.85 -46.13 1 5 1 56 325.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-4-methyl-N-(4-oxo-1-naphthylidene)benzenesulfonamide (NE)-4-methyl-N-(4-oxo-1-naphthy…

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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) 3.73 6.74 -12.48 0 4 0 64 311.362 2 ↓

Analogs

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Popular Name: (4Z)-4-(2-morpholinoethoxyimino)benzo[f]benzofuran-9-one (4Z)-4-(2-morpholinoethoxyimino)…

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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) 2.44 5.11 -11.88 0 6 0 64 326.352 4 ↓
Mid Mid (pH 6-8) 2.44 7.44 -49.1 1 6 1 65 327.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N-[3-[N'-(3-hydroxybenzoyl)hydrazino]-4-oxo-1-naphthylidene]-4-methoxy-benzenesulfonamide (NE)-N-[3-[N'-(3-hydroxybenzoyl)…

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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) 3.42 4.02 -21.42 3 9 0 134 477.498 6 ↓
Hi High (pH 8-9.5) 3.42 4.82 -58.94 2 9 -1 137 476.49 6 ↓

Analogs

17063667
17063667

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-methyl-4-oxo-1-naphthylidene)amino]-1-(o-tolyl)thiourea 3-[(3-methyl-4-oxo-1-naphthylide…

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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) 4.17 11.02 -11.47 2 4 0 53 335.432 4 ↓

Analogs

33957240
33957240
3123968
3123968

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4E)-1-oxo-4-(p-tolylsulfonylimino)-2-naphthyl]benzamide N-[(4E)-1-oxo-4-(p-tolylsulfonyl…

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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 8.78 -19.96 1 6 0 93 430.485 4 ↓

Analogs

16779794
16779794

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N'-(benzenesulfonyl)-N-(2-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)benzamidine (NE)-N'-(benzenesulfonyl)-N-(2-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) 3.40 -1.93 -14.73 0 5 0 76 364.426 4 ↓

Analogs

16779794
16779794

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N'-(benzenesulfonyl)-N-(2,3-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)benzamidine (NE)-N'-(benzenesulfonyl)-N-(2,3…

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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) 3.77 9.14 -15.33 0 5 0 76 378.453 4 ↓
Mid Mid (pH 6-8) 3.77 9.2 -38.57 1 5 1 78 379.461 4 ↓

Analogs

16809837
16809837

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N'-(4-bromophenyl)sulfonyl-N-(2,3-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)benzamidine (NE)-N'-(4-bromophenyl)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) 4.58 9.76 -12.84 0 5 0 76 457.349 4 ↓
Mid Mid (pH 6-8) 4.58 9.82 -38.41 1 5 1 78 458.357 4 ↓

Analogs

16779821
16779821

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-4-bromo-N-(2-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)benzenesulfonamide (NE)-4-bromo-N-(2-methyl-4-oxo-1…

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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) 3.36 5.1 -9.63 0 4 0 64 340.198 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-4-chloro-N-(2-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)benzenesulfonamide (NE)-4-chloro-N-(2-methyl-4-oxo-…

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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 -9.68 0 4 0 64 295.747 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] [(2-methyl-4-oxo-1-cyclohexa-2,5…

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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) 3.28 3.94 -11.55 0 4 0 56 255.273 4 ↓

Analogs

12377463
12377463
101998
101998
3076367
3076367

Draw Identity 99% 90% 80% 70%

Popular Name: [(2,3-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] [(2,3-dimethyl-4-oxo-1-cyclohexa…

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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) 3.66 4.17 -11.56 0 4 0 56 269.3 4 ↓

Analogs

1802653
1802653

Draw Identity 99% 90% 80% 70%

Popular Name: [(2-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] [(2-methyl-4-oxo-1-cyclohexa-2,5…

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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) 3.32 -2.67 -9.66 0 5 0 73 356.197 3 ↓

Analogs

5427024
5427024

Draw Identity 99% 90% 80% 70%

Popular Name: [(2-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] [(2-methyl-4-oxo-1-cyclohexa-2,5…

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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) 2.45 -1.4 -14.14 0 8 0 119 322.298 4 ↓

Analogs

3077407
3077407
5232189
5232189

Draw Identity 99% 90% 80% 70%

Popular Name: [(2,3-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] [(2,3-dimethyl-4-oxo-1-cyclohexa…

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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) 2.94 -1.66 -11.15 0 6 0 82 321.354 4 ↓

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) 4.65 3.78 -13.38 2 7 0 96 332.747 5 ↓
Mid Mid (pH 6-8) 4.65 4.56 -37.48 1 7 -1 98 331.739 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-hydroxy-5-[(4-methyl-1,2,5-oxadiazol-3-yl)azo]phenyl]methyleneamino]-3,4,5-trimethoxy-benzamid N-[[2-hydroxy-5-[(4-methyl-1,2,5…

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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) 2.25 5.5 -32.75 2 12 0 150 440.416 8 ↓
Hi High (pH 8-9.5) 1.78 4.1 -71.3 1 12 -1 156 439.408 8 ↓
Mid Mid (pH 6-8) 3.64 4.4 -49.74 1 12 -1 156 439.408 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N-(3-bromo-5-isopropyl-2-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)-3-nitro-benzenesulfonamide (NE)-N-(3-bromo-5-isopropyl-2-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) 4.19 7.73 -11.44 0 7 0 109 427.276 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2,5-dichlorophenyl)amino]-4-oxo-1-naphthylidene]thiophene-2-sulfonamide N-[3-[(2,5-dichlorophenyl)amino]…

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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) 6.44 8.61 -14.64 1 5 0 76 463.367 4 ↓

Analogs

8439132
8439132
8439119
8439119

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[4-oxo-3-(p-tolylsulfanyl)-1-naphthylidene]benzenesulfonamide 4-tert-butyl-N-[4-oxo-3-(p-tolyl…

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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) 7.34 13.2 -13.88 0 4 0 64 475.635 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N-[4-oxo-3-(p-tolylsulfanyl)-1-naphthylidene]naphthalene-2-sulfonamide (NE)-N-[4-oxo-3-(p-tolylsulfanyl…

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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) 6.81 -2.17 -15.08 0 4 0 64 469.587 4 ↓

Analogs

28117651
28117651
28117670
28117670
9030583
9030583

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1-cyclohexa-2,5-dienylidene]-4-methyl-benzenesulfona (NE)-N-[3-(1,3-benzothiazol-2-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) 5.24 -4.41 -16.14 0 5 0 76 426.544 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-1-cyclohexa-2,5-dienylidene]-4-chloro-benzenesulfona (NE)-N-[3-(1,3-benzothiazol-2-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) 5.47 -4.88 -14.88 0 5 0 76 446.962 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N-[3-(2,5-dichloroanilino)-4-oxo-1-naphthylidene]-4-ethyl-benzenesulfonamide (NE)-N-[3-(2,5-dichloroanilino)-…

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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) 7.41 11.04 -13.43 1 5 0 76 485.392 5 ↓

Analogs

8974370
8974370

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4E)-4-(4-chlorophenyl)sulfonylimino-1-oxo-2-naphthyl]amino]benzoic 4-[[(4E)-4-(4-chlorophenyl)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) 5.80 8.66 -61.36 1 7 -1 116 465.894 5 ↓

Analogs

28117088
28117088
11616126
11616126

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4E)-1-oxo-4-(2,4,6-trimethylphenyl)sulfonylimino-2-naphthyl]amino]benzoic 4-[[(4E)-1-oxo-4-(2,4,6-trimethy…

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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) 6.32 11.35 -59.98 1 7 -1 116 473.53 5 ↓
Ref Reference (pH 7) 6.32 11.42 -60.53 1 7 -1 116 473.53 5 ↓

Analogs

13014513
13014513
16739886
16739886
16873019
16873019
28117148
28117148
8974400
8974400

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4E)-4-(4-isopropylphenyl)sulfonylimino-1-oxo-2-naphthyl]amino]benzoic 3-[[(4E)-4-(4-isopropylphenyl)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) 6.61 10.06 -62.65 1 7 -1 116 473.53 6 ↓

Analogs

8974398
8974398

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4E)-4-(2-naphthylsulfonylimino)-1-oxo-2-naphthyl]amino]benzoic 3-[[(4E)-4-(2-naphthylsulfonylim…

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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) 6.28 10.36 -65.86 1 7 -1 116 481.509 5 ↓

Analogs

16739886
16739886
16873019
16873019
28117148
28117148
13014508
13014508
944503
944503

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4E)-4-(benzenesulfonylimino)-1-oxo-2-naphthyl]amino]benzoic 3-[[(4E)-4-(benzenesulfonylimino…

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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) 5.09 9.06 -62.5 1 7 -1 116 431.449 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E,5Z,6E)-4,5,6-tris(hydroxyimino)naphthalen-1-one (4E,5Z,6E)-4,5,6-tris(hydroxyimi…

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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) 1.37 0.32 -211.21 0 7 -3 123 230.159 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-ethylsulfonyl-2-methoxy-phenyl)azoquinolin-8-ol 5-(4-ethylsulfonyl-2-methoxy-phe…

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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) 2.17 4.47 -20.68 1 7 0 98 371.418 5 ↓
Mid Mid (pH 6-8) 3.35 3.1 -53.28 0 7 -1 104 370.41 5 ↓
Mid Mid (pH 6-8) 3.35 1.88 -48.59 0 7 -1 104 370.41 5 ↓

Analogs

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Popular Name: 2,6-dibromo-4-(phenylthio)imino-cyclohexa-2,5-dien-1-one 2,6-dibromo-4-(phenylthio)imino-…

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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) 4.77 -0.83 -8.23 0 2 0 29 373.069 2 ↓

Analogs

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Popular Name: N-(3-bromo-5-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)-4-methyl-benzenesulfonamide N-(3-bromo-5-methyl-4-oxo-1-cycl…

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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 5.73 -9.27 0 4 0 64 354.225 2 ↓

Analogs

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Popular Name: N-(3-bromo-4-keto-2,6-dimethyl-cyclohexa-2,5-dien-1-ylidene)benzenesulfonamide N-(3-bromo-4-keto-2,6-dimethyl-c…

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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) 3.67 -2.36 -9.87 0 4 0 63 354.225 2 ↓

Analogs

16779912
16779912

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Popular Name: N-(3,5-dibromo-2,6-dimethyl-4-oxo-2,5-cyclohexadien-1-ylidene)benzenesulfonamide N-(3,5-dibromo-2,6-dimethyl-4-ox…

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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) 4.40 -2.98 -6.94 0 4 0 63 433.121 2 ↓

Analogs

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Popular Name: N-(2-bromo-3,5-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)-4-methyl-benzenesulfonamide N-(2-bromo-3,5-dimethyl-4-oxo-1-…

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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) 4.11 6.34 -9.61 0 4 0 64 368.252 2 ↓

Analogs

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Popular Name: N-(5-bromo-2,3-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)benzenesulfonamide N-(5-bromo-2,3-dimethyl-4-oxo-1-…

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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) 3.67 5.73 -11.08 0 4 0 64 354.225 2 ↓

Analogs

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Popular Name: N-(3-bromo-5-isopropyl-2-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)-4-methyl-benzenesulfonamide N-(3-bromo-5-isopropyl-2-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) 4.70 7.7 -8.5 0 4 0 64 396.306 3 ↓

Analogs

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Popular Name: N-(3-chloro-2-isopropyl-5-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)-4-methyl-benzenesulfonamide N-(3-chloro-2-isopropyl-5-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) 4.57 7.83 -8.45 0 4 0 64 351.855 3 ↓

Analogs

16779886
16779886

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Popular Name: N-(3-bromo-2-isopropyl-5-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)-4-methyl-benzenesulfonamide N-(3-bromo-2-isopropyl-5-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) 4.70 7.92 -8.44 0 4 0 64 396.306 3 ↓

Analogs

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Popular Name: N-(3,5-diisopropyl-4-keto-cyclohexa-2,5-dien-1-ylidene)-4-methoxy-benzenesulfonamide N-(3,5-diisopropyl-4-keto-cycloh…

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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) 4.17 -0.88 -10.25 0 5 0 72 361.463 5 ↓

Analogs

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Popular Name: 2-Pyridinecarboxylic acid, 5-amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo(4,5-h)quinolin-8-yl)-3-methyl-; 5-Amino-4-(2-hydroxy-3,4-dimethoxyphenyl)-6-(5-hydroxy-4-methoxy-2,2-dimethyl-2H-imidazo(4,5-h)quinolin-8-y 2-Pyridinecarboxylic acid, 5-ami…

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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) 1.81 5.54 -105.21 6 12 1 184 546.56 6 ↓
Hi High (pH 8-9.5) 1.81 5.79 -65.33 6 12 1 184 546.56 6 ↓
Hi High (pH 8-9.5) 1.81 5.4 -67.05 5 12 0 183 545.552 6 ↓

Analogs

16779882
16779882
34561136
34561136

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Popular Name: 4-methyl-N-[(4-oxo-1-cyclohexa-2,5-dienylidene)amino-phenyl-methylene]-benzenesulfonamide 4-methyl-N-[(4-oxo-1-cyclohexa-2…

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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 8.2 -15.21 0 5 0 76 364.426 4 ↓
Lo Low (pH 4.5-6) 3.47 9.16 -40.6 1 5 1 78 365.434 4 ↓

Analogs

6145963
6145963
16779794
16779794

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Popular Name: N-[(2,6-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino-phenyl-methylene]benzenesulfonamide N-[(2,6-dimethyl-4-oxo-1-cyclohe…

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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) 3.77 8.34 -14.15 0 5 0 76 378.453 4 ↓
Mid Mid (pH 6-8) 3.77 8.45 -31.17 1 5 1 78 379.461 4 ↓

Parameters Provided:

ring.id = 1951
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 = 1951 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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