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Analogs

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Popular Name: N-methyl-1-[2-(1,4-thiazepan-4-ylmethyl)-3-furyl]methanamine N-methyl-1-[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) 1.14 6.89 -109.15 3 3 2 34 242.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]ethanamine N-[[2-(1,4-thiazepan-4-ylmethyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 7.76 -109.44 3 3 2 34 256.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-1-amine 2-methyl-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) 2.27 9.2 -112.87 3 3 2 34 284.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-methyl-5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methanamine N-methyl-1-[2-methyl-5-(1,4-thia…

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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) 1.36 7.75 -93.6 3 3 2 34 256.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]ethanamine N-[[2-methyl-5-(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) 1.74 8.4 -93.9 3 3 2 34 270.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-1-amine N-[[2-methyl-5-(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) 2.24 9.15 -95.45 3 3 2 34 284.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-2-amine N-[[2-methyl-5-(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) 2.04 9.13 -92.69 3 3 2 34 284.469 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-methyl-5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-2-amine 2-methyl-N-[[2-methyl-5-(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) 2.55 9.54 -91.5 3 3 2 34 298.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-methyl-5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-1-amine 2-methyl-N-[[2-methyl-5-(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) 2.49 9.85 -95.93 3 3 2 34 298.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methanamine N-methyl-1-[5-(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) 1.45 7.09 -91.23 3 3 2 34 242.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]ethanamine N-[[5-(1,4-thiazepan-4-ylmethyl)…

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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 7.95 -91.13 3 3 2 34 256.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-1-amine N-[[5-(1,4-thiazepan-4-ylmethyl)…

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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 8.7 -92.64 3 3 2 34 270.442 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-2-amine N-[[5-(1,4-thiazepan-4-ylmethyl)…

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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 8.47 -90.27 3 3 2 34 270.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-2-amine 2-methyl-N-[[5-(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) 2.64 8.9 -88.94 3 3 2 34 284.469 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-1-amine 2-methyl-N-[[5-(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) 2.58 9.39 -93.12 3 3 2 34 284.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methanamine [5-(1,4-thiazepan-4-ylmethyl)-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) 1.08 5.21 -96.17 4 3 2 45 228.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-methyl-5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methanamine [2-methyl-5-(1,4-thiazepan-4-ylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.99 5.68 -98.94 4 3 2 45 242.388 3 ↓
Hi High (pH 8-9.5) 0.99 5.28 -35.25 3 3 1 44 241.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(1,4-thiazepan-4-ylmethyl)-3-furyl]methanamine [2-(1,4-thiazepan-4-ylmethyl)-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) 0.77 5.02 -114.95 4 3 2 45 228.361 3 ↓
Hi High (pH 8-9.5) 0.77 4.62 -36.49 3 3 1 44 227.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-methyl-5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methanamine [3-methyl-5-(1,4-thiazepan-4-ylm…

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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 5.83 -96.28 4 3 2 45 242.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methanamine [5-(1,4-thiazepan-4-ylmethyl)-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) 0.77 5.05 -96.63 4 3 2 45 228.361 3 ↓
Hi High (pH 8-9.5) 0.77 4.65 -36.19 3 3 1 44 227.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methanamine N-methyl-1-[5-(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) 1.14 6.92 -94.22 3 3 2 34 242.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]ethanamine N-[[5-(1,4-thiazepan-4-ylmethyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.52 7.78 -93.97 3 3 2 34 256.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-1-amine N-[[5-(1,4-thiazepan-4-ylmethyl)…

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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) 2.02 8.53 -95.62 3 3 2 34 270.442 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-2-amine N-[[5-(1,4-thiazepan-4-ylmethyl)…

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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) 1.82 8.31 -93.24 3 3 2 34 270.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-2-amine 2-methyl-N-[[5-(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) 2.33 8.74 -92.53 3 3 2 34 284.469 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[5-(1,4-thiazepan-4-ylmethyl)-3-furyl]methyl]propan-1-amine 2-methyl-N-[[5-(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) 2.27 9.22 -96.37 3 3 2 34 284.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-methyl-5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methanamine N-methyl-1-[3-methyl-5-(1,4-thia…

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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 7.71 -91.15 3 3 2 34 256.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-methyl-5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]ethanamine N-[[3-methyl-5-(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) 2.21 8.57 -91.03 3 3 2 34 270.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-methyl-5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-1-amine N-[[3-methyl-5-(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) 2.71 9.32 -92.43 3 3 2 34 284.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-methyl-5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-2-amine N-[[3-methyl-5-(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) 2.50 9.09 -89.86 3 3 2 34 284.469 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-methyl-5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-2-amine 2-methyl-N-[[3-methyl-5-(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) 3.02 9.53 -88.56 3 3 2 34 298.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[3-methyl-5-(1,4-thiazepan-4-ylmethyl)-2-furyl]methyl]propan-1-amine 2-methyl-N-[[3-methyl-5-(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) 2.95 10.01 -92.95 3 3 2 34 298.496 6 ↓

Analogs

42443680
42443680

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-methyl-2-furyl)-2-(1,4-thiazepan-4-yl)ethanamine (2R)-2-(5-methyl-2-furyl)-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) 0.87 5.74 -129.18 4 3 2 45 242.388 3 ↓
Mid Mid (pH 6-8) 0.87 5.58 -28.94 3 3 1 44 241.38 3 ↓

Analogs

42443678
42443678

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Popular Name: (2S)-2-(5-methyl-2-furyl)-2-(1,4-thiazepan-4-yl)ethanamine (2S)-2-(5-methyl-2-furyl)-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) 0.87 5.69 -125.87 4 3 2 45 242.388 3 ↓
Mid Mid (pH 6-8) 0.87 5.25 -29.64 3 3 1 44 241.38 3 ↓

Analogs

42443730
42443730

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Popular Name: (2R)-2-(5-bromo-2-furyl)-2-(1,4-thiazepan-4-yl)ethanamine (2R)-2-(5-bromo-2-furyl)-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) 1.58 5.65 -134.62 4 3 2 45 307.257 3 ↓
Mid Mid (pH 6-8) 1.58 5.23 -33.82 3 3 1 44 306.249 3 ↓

Analogs

42443728
42443728

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Popular Name: (2S)-2-(5-bromo-2-furyl)-2-(1,4-thiazepan-4-yl)ethanamine (2S)-2-(5-bromo-2-furyl)-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) 1.58 5.61 -131.03 4 3 2 45 307.257 3 ↓
Mid Mid (pH 6-8) 1.58 5.26 -32.19 3 3 1 44 306.249 3 ↓

Analogs

42443770
42443770

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-furyl)-2-(1,4-thiazepan-4-yl)ethanamine (2R)-2-(2-furyl)-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) 0.64 4.91 -128.79 4 3 2 45 228.361 3 ↓
Mid Mid (pH 6-8) 0.64 4.76 -29.19 3 3 1 44 227.353 3 ↓

Analogs

42443768
42443768

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Popular Name: (2S)-2-(2-furyl)-2-(1,4-thiazepan-4-yl)ethanamine (2S)-2-(2-furyl)-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) 0.64 4.87 -125.58 4 3 2 45 228.361 3 ↓
Mid Mid (pH 6-8) 0.64 4.43 -29.97 3 3 1 44 227.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,4-thiazepan-4-ylmethyl)furan-2-carboxylic 5-(1,4-thiazepan-4-ylmethyl)fura…

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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) 1.47 7.72 -64.9 1 4 0 58 241.312 3 ↓

Analogs

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Popular Name: 2-methyl-5-(1,4-thiazepan-4-ylmethyl)furan-3-carboxylic 2-methyl-5-(1,4-thiazepan-4-ylme…

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Activity (Go SEA)

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) 1.38 8.25 -63.09 1 4 0 58 255.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-5-(1,4-thiazepan-4-ylmethyl)furan-2-carboxylic 3-methyl-5-(1,4-thiazepan-4-ylme…

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Activity (Go SEA)

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) 1.84 8.5 -65.27 1 4 0 58 255.339 3 ↓

Parameters Provided:

ring.id = 223795
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 = 223795 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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