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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-methyl-5-(1,4-thiazepan-4-yl)aniline 2-methyl-5-(1,4-thiazepan-4-yl)a…

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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) 2.56 5.97 -3.73 2 2 0 29 222.357 1 ↓

Analogs

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Popular Name: 5-nitro-2-(1,4-thiazepan-4-yl)aniline 5-nitro-2-(1,4-thiazepan-4-yl)an…

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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) 2.07 6.75 -5.76 2 5 0 75 253.327 2 ↓

Analogs

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Popular Name: [5-chloro-2-(1,4-thiazepan-4-yl)phenyl]methanamine [5-chloro-2-(1,4-thiazepan-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) 2.49 6.44 -47.24 3 2 1 31 257.81 2 ↓

Analogs

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Popular Name: 5-chloro-2-(1,4-thiazepan-4-yl)benzenecarbothioamide 5-chloro-2-(1,4-thiazepan-4-yl)b…

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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) 3.10 7.64 -7.54 2 2 0 29 286.853 2 ↓

Analogs

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Popular Name: 5-chloro-2-(1,4-thiazepan-4-yl)benzonitrile 5-chloro-2-(1,4-thiazepan-4-yl)b…

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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 8.85 -4.85 0 2 0 27 252.77 1 ↓

Analogs

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Popular Name: 5-chloro-2-(1,4-thiazepan-4-yl)benzamidine 5-chloro-2-(1,4-thiazepan-4-yl)b…

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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) 1.69 6.15 -34.09 4 3 1 55 270.809 2 ↓
Hi High (pH 8-9.5) 1.69 7.14 -2.98 3 3 0 53 269.801 2 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-(1,4-thiazepan-4-yl)benzamidine 5-chloro-N'-hydroxy-2-(1,4-thiaz…

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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) 1.62 5.09 -6.25 3 4 0 62 285.8 2 ↓
Lo Low (pH 4.5-6) 1.62 5.01 -35.28 4 4 1 63 286.808 2 ↓

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-(1,4-thiazepan-4-yl)benzamidine 2-chloro-N'-hydroxy-6-(1,4-thiaz…

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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) 1.59 4.58 -6.36 3 4 0 62 285.8 2 ↓
Lo Low (pH 4.5-6) 1.59 4.67 -31.81 4 4 1 63 286.808 2 ↓

Analogs

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Popular Name: 2-chloro-6-(1,4-thiazepan-4-yl)benzamidine 2-chloro-6-(1,4-thiazepan-4-yl)b…

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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) 1.66 5.79 -30.13 4 3 1 55 270.809 2 ↓
Mid Mid (pH 6-8) 1.66 5.73 -5.15 3 3 0 53 269.801 2 ↓

Analogs

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Popular Name: 2-chloro-6-(1,4-thiazepan-4-yl)benzenecarbothioamide 2-chloro-6-(1,4-thiazepan-4-yl)b…

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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) 3.08 7.59 -10.32 2 2 0 29 286.853 2 ↓

Analogs

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Popular Name: 2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile 2-chloro-6-(1,4-thiazepan-4-yl)b…

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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) 3.03 8.75 -6.94 0 2 0 27 252.77 1 ↓

Analogs

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Popular Name: [4-chloro-2-(1,4-thiazepan-4-yl)phenyl]methanamine [4-chloro-2-(1,4-thiazepan-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) 2.49 6.47 -49.63 3 2 1 31 257.81 2 ↓

Analogs

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Popular Name: 4-chloro-2-(1,4-thiazepan-4-yl)benzenecarbothioamide 4-chloro-2-(1,4-thiazepan-4-yl)b…

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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) 3.10 7.64 -8.84 2 2 0 29 286.853 2 ↓

Analogs

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Popular Name: 4-chloro-2-(1,4-thiazepan-4-yl)benzamidine 4-chloro-2-(1,4-thiazepan-4-yl)b…

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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) 1.69 6.14 -36.16 4 3 1 55 270.809 2 ↓
Hi High (pH 8-9.5) 1.69 7.14 -3.79 3 3 0 53 269.801 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N'-hydroxy-2-(1,4-thiazepan-4-yl)benzamidine 4-chloro-N'-hydroxy-2-(1,4-thiaz…

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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) 1.62 5.11 -5.61 3 4 0 62 285.8 2 ↓
Lo Low (pH 4.5-6) 1.62 5.01 -36.96 4 4 1 63 286.808 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(1,4-thiazepan-4-yl)benzonitrile 4-chloro-2-(1,4-thiazepan-4-yl)b…

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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 8.86 -4.71 0 2 0 27 252.77 1 ↓

Analogs

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Popular Name: [3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methanamine [3-chloro-4-(1,4-thiazepan-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) 2.49 6.5 -48.08 3 2 1 31 257.81 2 ↓
Hi High (pH 8-9.5) 2.49 6.1 -2.81 2 2 0 29 256.802 2 ↓

Analogs

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Popular Name: 3-chloro-4-(1,4-thiazepan-4-yl)benzonitrile 3-chloro-4-(1,4-thiazepan-4-yl)b…

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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 8.87 -4.68 0 2 0 27 252.77 1 ↓

Analogs

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Popular Name: 3-chloro-4-(1,4-thiazepan-4-yl)benzamidine 3-chloro-4-(1,4-thiazepan-4-yl)b…

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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) 1.69 6.35 -35.5 4 3 1 55 270.809 2 ↓

Analogs

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Popular Name: 3-chloro-N'-hydroxy-4-(1,4-thiazepan-4-yl)benzamidine 3-chloro-N'-hydroxy-4-(1,4-thiaz…

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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) 1.62 5.14 -7.01 3 4 0 62 285.8 2 ↓
Lo Low (pH 4.5-6) 1.62 5.09 -36.56 4 4 1 63 286.808 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(1,4-thiazepan-4-yl)benzenecarbothioamide 3-chloro-4-(1,4-thiazepan-4-yl)b…

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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) 3.10 7.69 -9.92 2 2 0 29 286.853 2 ↓

Analogs

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Popular Name: 3,5-difluoro-4-(1,4-thiazepan-4-yl)benzoic 3,5-difluoro-4-(1,4-thiazepan-4-…

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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) 2.79 8.36 -40.4 0 3 -1 43 272.296 2 ↓

Analogs

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Popular Name: 4-amino-2-(1,4-thiazepan-4-yl)benzoic 4-amino-2-(1,4-thiazepan-4-yl)be…

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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) 1.79 6.7 -52.43 2 4 -1 69 251.331 2 ↓
Lo Low (pH 4.5-6) 1.79 4.71 -6.85 3 4 0 67 252.339 2 ↓

Analogs

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Popular Name: [4-(1,4-thiazepan-4-yl)phenyl]methanamine [4-(1,4-thiazepan-4-yl)phenyl]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) 1.88 5.36 -43.48 3 2 1 31 223.365 2 ↓

Analogs

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Popular Name: [3-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine [3-methyl-4-(1,4-thiazepan-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) 2.26 6.76 -44.8 3 2 1 31 237.392 2 ↓

Analogs

42443808
42443808
69908229
69908229
69908231
69908231
69908232
69908232
37174406
37174406

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Popular Name: 5-bromo-2-(1,4-thiazepan-4-yl)aniline 5-bromo-2-(1,4-thiazepan-4-yl)an…

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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) 2.92 6.66 -2.25 2 2 0 29 287.226 1 ↓

Analogs

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Popular Name: 5-fluoro-2-(1,4-thiazepan-4-yl)aniline 5-fluoro-2-(1,4-thiazepan-4-yl)a…

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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) 2.27 6.1 -2.8 2 2 0 29 226.32 1 ↓

Analogs

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Popular Name: 4-(1,4-thiazepan-4-yl)aniline 4-(1,4-thiazepan-4-yl)aniline

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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) 1.77 5.19 -3.47 2 2 0 29 208.33 1 ↓
Lo Low (pH 4.5-6) 1.77 5.77 -29.87 3 2 1 30 209.338 1 ↓

Analogs

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Popular Name: 3-fluoro-4-(1,4-thiazepan-4-yl)aniline 3-fluoro-4-(1,4-thiazepan-4-yl)a…

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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) 1.87 5.66 -3.89 2 2 0 29 226.32 1 ↓

Analogs

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Popular Name: 3-(1,4-thiazepan-4-yl)aniline 3-(1,4-thiazepan-4-yl)aniline

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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) 1.75 5.19 -3.74 2 2 0 29 208.33 1 ↓

Analogs

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Popular Name: 3-amino-4-(1,4-thiazepan-4-yl)benzenesulfonamide 3-amino-4-(1,4-thiazepan-4-yl)be…

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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) 0.80 0.99 -9.79 4 5 0 89 287.41 2 ↓

Analogs

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Popular Name: 5-methyl-2-(1,4-thiazepan-4-yl)aniline 5-methyl-2-(1,4-thiazepan-4-yl)a…

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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) 2.56 6.7 -2.35 2 2 0 29 222.357 1 ↓

Analogs

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Popular Name: 2-methyl-4-(1,4-thiazepan-4-yl)aniline 2-methyl-4-(1,4-thiazepan-4-yl)a…

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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) 2.56 5.97 -3.61 2 2 0 29 222.357 1 ↓

Analogs

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Popular Name: 5-methylsulfonyl-2-(1,4-thiazepan-4-yl)aniline 5-methylsulfonyl-2-(1,4-thiazepa…

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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) 0.98 3.58 -10.54 2 4 0 63 286.422 2 ↓

Analogs

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Popular Name: 3-amino-4-(1,4-thiazepan-4-yl)benzamide 3-amino-4-(1,4-thiazepan-4-yl)be…

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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) 0.93 2.83 -8.12 4 4 0 72 251.355 2 ↓

Analogs

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Popular Name: 3-amino-4-(1,4-thiazepan-4-yl)benzonitrile 3-amino-4-(1,4-thiazepan-4-yl)be…

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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 6.44 -4.87 2 3 0 53 233.34 1 ↓

Analogs

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Popular Name: 2-fluoro-6-(1,4-thiazepan-4-yl)aniline 2-fluoro-6-(1,4-thiazepan-4-yl)a…

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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 6.12 -2.67 2 2 0 29 226.32 1 ↓

Analogs

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Popular Name: 3-fluoro-5-(1,4-thiazepan-4-yl)aniline 3-fluoro-5-(1,4-thiazepan-4-yl)a…

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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) 1.87 5.26 -4.77 2 2 0 29 226.32 1 ↓

Analogs

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Popular Name: 4-(1,4-thiazepan-4-yl)-3-(trifluoromethyl)aniline 4-(1,4-thiazepan-4-yl)-3-(triflu…

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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) 2.60 6.67 -3.73 2 2 0 29 276.327 2 ↓

Analogs

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Popular Name: 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide 3-amino-5-(1,4-thiazepan-4-yl)be…

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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) 0.40 0.16 -11.64 4 5 0 89 287.41 2 ↓

Analogs

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Popular Name: 3,5-difluoro-4-(1,4-thiazepan-4-yl)aniline 3,5-difluoro-4-(1,4-thiazepan-4-…

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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) 1.96 5.67 -4.34 2 2 0 29 244.31 1 ↓

Analogs

42443686
42443686

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Popular Name: 2-(1,4-thiazepan-4-yl)aniline 2-(1,4-thiazepan-4-yl)aniline

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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 6.03 -2.33 2 2 0 29 208.33 1 ↓
Lo Low (pH 4.5-6) 2.13 5.9 -41.92 3 2 1 31 209.338 1 ↓

Analogs

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Popular Name: 5-chloro-2-(1,4-thiazepan-4-yl)aniline 5-chloro-2-(1,4-thiazepan-4-yl)a…

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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) 2.79 6.55 -2.32 2 2 0 29 242.775 1 ↓

Analogs

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Popular Name: 4-(1,4-thiazepan-4-yl)-2-(trifluoromethyl)aniline 4-(1,4-thiazepan-4-yl)-2-(triflu…

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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) 3.00 6.34 -4.55 2 2 0 29 276.327 2 ↓

Analogs

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Popular Name: 3-chloro-2-(1,4-thiazepan-4-yl)aniline 3-chloro-2-(1,4-thiazepan-4-yl)a…

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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) 2.76 6.42 -3.01 2 2 0 29 242.775 1 ↓

Analogs

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Popular Name: 5-amino-2-(1,4-thiazepan-4-yl)benzonitrile 5-amino-2-(1,4-thiazepan-4-yl)be…

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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) 1.46 6.21 -6.05 2 3 0 53 233.34 1 ↓

Analogs

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Popular Name: N'-hydroxy-4-(1,4-thiazepan-4-yl)benzamidine N'-hydroxy-4-(1,4-thiazepan-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) 1.01 3.98 -8.03 3 4 0 62 251.355 2 ↓

Analogs

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Popular Name: N'-hydroxy-2-(1,4-thiazepan-4-yl)benzamidine N'-hydroxy-2-(1,4-thiazepan-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) 0.96 4.58 -6.36 3 4 0 62 251.355 2 ↓

Analogs

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Popular Name: 3-fluoro-N'-hydroxy-4-(1,4-thiazepan-4-yl)benzamidine 3-fluoro-N'-hydroxy-4-(1,4-thiaz…

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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) 1.10 4.46 -5.95 3 4 0 62 269.345 2 ↓

Analogs

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Popular Name: 4-(1,4-thiazepan-4-yl)benzamidine 4-(1,4-thiazepan-4-yl)benzamidine

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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) 1.08 5.19 -31.69 4 3 1 55 236.364 2 ↓

Parameters Provided:

ring.id = 6374
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 = 6374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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