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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-(1,4-thiazepan-4-yl)methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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) -0.13 3.97 -10.33 1 4 0 53 276.361 1 ↓

Analogs

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Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-(1,4-thiazepan-4-yl)methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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) 0.14 4.74 -9.66 1 4 0 53 290.388 2 ↓

Analogs

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Popular Name: (E)-3-[5-(1,4-thiazepane-4-carbonyl)-3-pyridyl]prop-2-enoic (E)-3-[5-(1,4-thiazepane-4-carbo…

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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) 0.10 7 -46.37 0 5 -1 73 291.352 3 ↓

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-(1,4-thiazepan-4-yl)methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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) -0.69 4.68 -60.75 3 4 1 61 276.385 1 ↓
Mid Mid (pH 6-8) -0.69 4.27 -8.65 2 4 0 59 275.377 1 ↓

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: N-phenyl-1,4-thiazepane-4-carboxamidine N-phenyl-1,4-thiazepane-4-carbox…

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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) 2.15 8.51 -29.05 3 3 1 41 236.364 3 ↓
Hi High (pH 8-9.5) 2.02 8.41 -5.83 2 3 0 42 235.356 2 ↓

Analogs

42444444
42444444

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Popular Name: 5-methyl-6-(1,4-thiazepan-4-yl)pyridin-3-amine 5-methyl-6-(1,4-thiazepan-4-yl)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) 1.83 5.99 -26.99 3 3 1 43 224.353 1 ↓
Mid Mid (pH 6-8) 1.83 5.53 -5.18 2 3 0 42 223.345 1 ↓

Analogs

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Popular Name: 4-(2-chloro-6-methyl-pyrimidin-4-yl)-1,4-thiazepane 4-(2-chloro-6-methyl-pyrimidin-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) 2.33 7.03 -6.4 0 3 0 29 243.763 1 ↓

Analogs

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Popular Name: N'-hydroxy-1,4-thiazepane-4-carboxamidine N'-hydroxy-1,4-thiazepane-4-carb…

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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) 0.00 2.85 -6.84 3 4 0 62 175.257 1 ↓

Analogs

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Popular Name: 4-(6-chloro-2-methyl-pyrimidin-4-yl)-1,4-thiazepane 4-(6-chloro-2-methyl-pyrimidin-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) 2.00 7 -5.06 0 3 0 29 243.763 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: (2R)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)propanoic (2R)-2-phenyl-2-(1,4-thiazepane-…

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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) 2.48 8.66 -57.46 1 5 -1 72 307.395 3 ↓

Analogs

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Popular Name: (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)propanoic (2S)-2-phenyl-2-(1,4-thiazepane-…

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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) 2.48 8.66 -59.11 1 5 -1 72 307.395 3 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-1-(1,4-thiazepan-4-yl)propan-1-one (2R)-2-amino-2-phenyl-1-(1,4-thi…

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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) 1.76 5.11 -8.18 2 3 0 46 264.394 2 ↓
Mid Mid (pH 6-8) 1.76 5.43 -50.01 3 3 1 48 265.402 2 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-1-(1,4-thiazepan-4-yl)propan-1-one (2S)-2-amino-2-phenyl-1-(1,4-thi…

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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) 1.76 5.48 -6.43 2 3 0 46 264.394 2 ↓
Mid Mid (pH 6-8) 1.76 5.6 -46.36 3 3 1 48 265.402 2 ↓

Analogs

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Popular Name: (2S)-2-phenyl-1-(1,4-thiazepan-4-yl)propan-2-amine (2S)-2-phenyl-1-(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) 2.44 5.43 -40.86 3 2 1 31 251.419 3 ↓
Hi High (pH 8-9.5) 2.44 5.23 -2.28 2 2 0 29 250.411 3 ↓
Mid Mid (pH 6-8) 2.44 6.91 -36.82 3 2 1 30 251.419 3 ↓

Analogs

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Popular Name: (2R)-2-phenyl-1-(1,4-thiazepan-4-yl)propan-2-amine (2R)-2-phenyl-1-(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) 2.44 6.17 -41.81 3 2 1 31 251.419 3 ↓
Hi High (pH 8-9.5) 2.44 5.95 -2.51 2 2 0 29 250.411 3 ↓
Mid Mid (pH 6-8) 2.44 7.55 -35.39 3 2 1 30 251.419 3 ↓

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

Draw Identity 99% 90% 80% 70%

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: 2-[2-(1,4-thiazepan-4-yl)ethyl]aniline 2-[2-(1,4-thiazepan-4-yl)ethyl]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) 2.24 7.47 -38.76 3 2 1 30 237.392 3 ↓
Hi High (pH 8-9.5) 2.24 5.45 -3.08 2 2 0 29 236.384 3 ↓

Analogs

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Popular Name: (2S)-2-(4-propoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine (2S)-2-(4-propoxyphenyl)-2-(1,4-…

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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) 2.32 6.33 -51.94 3 3 1 40 295.472 6 ↓

Analogs

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Popular Name: (2R)-2-(4-propoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine (2R)-2-(4-propoxyphenyl)-2-(1,4-…

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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) 2.32 5.6 -51.83 3 3 1 40 295.472 6 ↓

Analogs

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Popular Name: (2S)-2-(3-propoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine (2S)-2-(3-propoxyphenyl)-2-(1,4-…

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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) 2.30 6.33 -49.67 3 3 1 40 295.472 6 ↓

Analogs

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Popular Name: (2R)-2-(3-propoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine (2R)-2-(3-propoxyphenyl)-2-(1,4-…

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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) 2.30 5.6 -50.44 3 3 1 40 295.472 6 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-1-(1,4-thiazepan-4-yl)ethanone 2-(3-aminophenyl)-1-(1,4-thiazep…

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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) 1.18 5.77 -9.29 2 3 0 46 250.367 2 ↓

Analogs

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Popular Name: 1-piperazin-1-yl-3-(1,4-thiazepan-4-yl)propan-1-one 1-piperazin-1-yl-3-(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) -0.08 5.6 -98.24 3 4 2 41 259.419 3 ↓
Hi High (pH 8-9.5) -0.08 2.36 -7.23 1 4 0 36 257.403 3 ↓
Mid Mid (pH 6-8) -0.08 4.3 -40.45 2 4 1 37 258.411 3 ↓

Analogs

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Popular Name: 2-methoxy-N-[2-(1,4-thiazepan-4-yl)ethyl]ethanamine 2-methoxy-N-[2-(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) 0.42 2.92 -40.29 2 3 1 29 219.374 6 ↓
Hi High (pH 8-9.5) 0.42 1.59 -2.57 1 3 0 24 218.366 6 ↓
Lo Low (pH 4.5-6) 0.42 4.94 -114.54 3 3 2 30 220.382 6 ↓

Analogs

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Popular Name: N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine N-[2-(1,4-thiazepan-4-yl)ethyl]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) 2.69 6.18 -41.51 2 2 1 20 243.44 4 ↓
Mid Mid (pH 6-8) 2.69 8.2 -120.16 3 2 2 21 244.448 4 ↓

Analogs

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Popular Name: N-[2-(1,4-thiazepan-4-yl)ethyl]cycloheptanamine N-[2-(1,4-thiazepan-4-yl)ethyl]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) 3.20 6.61 -42.02 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 3.20 8.63 -121.41 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: 4-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine 4-methyl-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 7.11 -41.01 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.46 8.62 -121.7 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: N-(2-pyridylmethyl)-2-(1,4-thiazepan-4-yl)ethanamine N-(2-pyridylmethyl)-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) 1.01 4.97 -42.96 2 3 1 33 252.407 5 ↓
Hi High (pH 8-9.5) 1.01 3.62 -5.26 1 3 0 28 251.399 5 ↓
Lo Low (pH 4.5-6) 1.01 6.99 -120.58 3 3 2 34 253.415 5 ↓

Analogs

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Popular Name: 4-fluoro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 4-fluoro-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 7.71 -44.41 2 2 1 16 255.382 4 ↓
Mid Mid (pH 6-8) 2.65 5.7 -4.41 1 2 0 15 254.374 4 ↓

Analogs

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Popular Name: 2-bromo-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 2-bromo-N-[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) 3.24 8.36 -40.49 2 2 1 16 316.288 4 ↓
Mid Mid (pH 6-8) 3.24 6.35 -3.2 1 2 0 15 315.28 4 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 2-chloro-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 8.24 -40.43 2 2 1 16 271.837 4 ↓
Mid Mid (pH 6-8) 3.11 6.23 -3.18 1 2 0 15 270.829 4 ↓

Analogs

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Popular Name: 2-(1,4-thiazepan-4-yl)-N-(2-thienylmethyl)ethanamine 2-(1,4-thiazepan-4-yl)-N-(2-thie…

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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) 2.08 5.91 -44.11 2 2 1 20 257.448 5 ↓
Hi High (pH 8-9.5) 2.08 4.57 -3.11 1 2 0 15 256.44 5 ↓
Mid Mid (pH 6-8) 2.08 6.58 -37.43 2 2 1 16 257.448 5 ↓

Analogs

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Popular Name: (1S,2R)-2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1S,2R)-2-methyl-N-[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) 2.93 6.66 -41.14 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.93 8.67 -121.01 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: (1S,2S)-2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1S,2S)-2-methyl-N-[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) 2.93 7.39 -39.34 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.93 8.9 -120.17 3 2 2 21 258.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1R,2R)-2-methyl-N-[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) 2.93 6.85 -40.64 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.93 8.86 -120.44 3 2 2 21 258.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]cyclohexanamine (1R,2S)-2-methyl-N-[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) 2.93 6.65 -41.29 2 2 1 20 257.467 4 ↓
Mid Mid (pH 6-8) 2.93 8.67 -121.14 3 2 2 21 258.475 4 ↓

Analogs

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Popular Name: N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine N-[2-(1,4-thiazepan-4-yl)ethyl]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) 1.87 5.32 -41.86 2 2 1 20 217.402 6 ↓
Lo Low (pH 4.5-6) 1.87 7.34 -117.69 3 2 2 21 218.41 6 ↓

Analogs

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Popular Name: (2S)-1-methoxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine (2S)-1-methoxy-N-[2-(1,4-thiazep…

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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 3.53 -38.73 2 3 1 29 233.401 6 ↓
Hi High (pH 8-9.5) 1.10 2.3 -2.85 1 3 0 24 232.393 6 ↓
Lo Low (pH 4.5-6) 1.10 5.53 -113.93 3 3 2 30 234.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-methoxy-N-[2-(1,4-thiazepan-4-yl)ethyl]propan-2-amine (2R)-1-methoxy-N-[2-(1,4-thiazep…

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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 3.53 -39.12 2 3 1 29 233.401 6 ↓
Hi High (pH 8-9.5) 1.10 2.31 -2.3 1 3 0 24 232.393 6 ↓
Lo Low (pH 4.5-6) 1.10 5.54 -114.25 3 3 2 30 234.409 6 ↓

Analogs

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Popular Name: 3-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline 3-methyl-N-[2-(1,4-thiazepan-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.91 8.31 -40.26 2 2 1 16 251.419 4 ↓
Mid Mid (pH 6-8) 2.91 6.3 -3.44 1 2 0 15 250.411 4 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 3340 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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