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Analogs

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Popular Name: (3-amino-4-nitro-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-4-nitro-phenyl)-(1,4-th…

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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 5.75 -10.27 2 6 0 92 281.337 2 ↓

Analogs

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Popular Name: [3-(methylamino)-4-nitro-phenyl]-(1,4-thiazepan-4-yl)methanone [3-(methylamino)-4-nitro-phenyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 6.66 -9.83 1 6 0 78 295.364 3 ↓

Analogs

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Popular Name: [3-(ethylamino)-4-nitro-phenyl]-(1,4-thiazepan-4-yl)methanone [3-(ethylamino)-4-nitro-phenyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 7.47 -9.54 1 6 0 78 309.391 4 ↓

Analogs

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Popular Name: (3-hydrazino-4-nitro-phenyl)-(1,4-thiazepan-4-yl)methanone (3-hydrazino-4-nitro-phenyl)-(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) 0.69 5.47 -10.25 3 7 0 104 296.352 3 ↓

Analogs

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Popular Name: (3-fluoro-4-nitro-phenyl)-(1,4-thiazepan-4-yl)methanone (3-fluoro-4-nitro-phenyl)-(1,4-t…

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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) 1.61 7.68 -12.95 0 5 0 66 284.312 2 ↓

Analogs

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Popular Name: [2-(isopropylamino)phenyl]-(1,4-thiazepan-4-yl)methanone [2-(isopropylamino)phenyl]-(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) 2.71 7.44 -6.8 1 3 0 32 278.421 3 ↓

Analogs

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Popular Name: (2-amino-4-fluoro-phenyl)-(1,4-thiazepan-4-yl)methanone (2-amino-4-fluoro-phenyl)-(1,4-t…

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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 5.04 -6.35 2 3 0 46 254.33 1 ↓

Analogs

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Popular Name: [4-(ethylamino)-3,5-difluoro-phenyl]-(1,4-thiazepan-4-yl)methanone [4-(ethylamino)-3,5-difluoro-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) 1.98 6.62 -7.24 1 3 0 32 300.374 3 ↓

Analogs

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Popular Name: [3,5-difluoro-4-(propylamino)phenyl]-(1,4-thiazepan-4-yl)methanone [3,5-difluoro-4-(propylamino)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) 2.48 7.38 -7.1 1 3 0 32 314.401 4 ↓

Analogs

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Popular Name: (4-amino-3,5-difluoro-phenyl)-(1,4-thiazepan-4-yl)methanone (4-amino-3,5-difluoro-phenyl)-(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) 1.23 5 -7.54 2 3 0 46 272.32 1 ↓

Analogs

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Popular Name: [3,5-difluoro-4-(methylamino)phenyl]-(1,4-thiazepan-4-yl)methanone [3,5-difluoro-4-(methylamino)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) 1.60 5.81 -7.57 1 3 0 32 286.347 2 ↓

Analogs

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Popular Name: (3,5-difluoro-4-hydrazino-phenyl)-(1,4-thiazepan-4-yl)methanone (3,5-difluoro-4-hydrazino-phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.99 4.79 -8.46 3 4 0 58 287.335 2 ↓

Analogs

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Popular Name: 1,4-thiazepan-4-yl-(3,4,5-trifluorophenyl)methanone 1,4-thiazepan-4-yl-(3,4,5-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) 1.91 7.12 -7.54 0 2 0 20 275.295 1 ↓

Analogs

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Popular Name: (3-bromo-2-hydroxy-5-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (3-bromo-2-hydroxy-5-methyl-phen…

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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 5.79 -10.76 1 3 0 41 330.247 1 ↓
Hi High (pH 8-9.5) 3.00 6.61 -50.02 0 3 -1 43 329.239 1 ↓

Analogs

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Popular Name: (3-amino-4-chloro-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-4-chloro-phenyl)-(1,4-t…

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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) 1.65 5.41 -8.03 2 3 0 46 270.785 1 ↓

Analogs

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Popular Name: (3-aminophenyl)-(1,4-thiazepan-4-yl)methanone (3-aminophenyl)-(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) 0.61 4.82 -9.12 2 3 0 46 236.34 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-2-chloro-phenyl)-(1,4-thiazepan-4-yl)methanone (5-amino-2-chloro-phenyl)-(1,4-t…

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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) 1.24 5.37 -10.17 2 3 0 46 270.785 1 ↓

Analogs

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Popular Name: (4-aminophenyl)-(1,4-thiazepan-4-yl)methanone (4-aminophenyl)-(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) 0.64 4.81 -9.52 2 3 0 46 236.34 1 ↓

Analogs

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Popular Name: (2-amino-4-chloro-phenyl)-(1,4-thiazepan-4-yl)methanone (2-amino-4-chloro-phenyl)-(1,4-t…

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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) 1.65 5.49 -6.01 2 3 0 46 270.785 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-2-chloro-phenyl)-(1,4-thiazepan-4-yl)methanone (4-amino-2-chloro-phenyl)-(1,4-t…

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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) 1.24 5.37 -10.52 2 3 0 46 270.785 1 ↓

Analogs

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Popular Name: (4-amino-3-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (4-amino-3-methyl-phenyl)-(1,4-t…

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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) 1.42 5.58 -9.71 2 3 0 46 250.367 1 ↓

Analogs

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Popular Name: (2-amino-5-chloro-phenyl)-(1,4-thiazepan-4-yl)methanone (2-amino-5-chloro-phenyl)-(1,4-t…

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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) 1.65 5.47 -6.03 2 3 0 46 270.785 1 ↓

Analogs

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Popular Name: (3-amino-4-methoxy-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-4-methoxy-phenyl)-(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) 1.03 4.24 -9.66 2 4 0 56 266.366 2 ↓

Analogs

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Popular Name: (3-amino-2-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-2-methyl-phenyl)-(1,4-t…

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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) 1.40 5.55 -7.82 2 3 0 46 250.367 1 ↓

Analogs

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Popular Name: (2-amino-3-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (2-amino-3-methyl-phenyl)-(1,4-t…

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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) 1.40 5.75 -6.74 2 3 0 46 250.367 1 ↓

Analogs

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Popular Name: (3-amino-4-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-4-methyl-phenyl)-(1,4-t…

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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) 1.42 5.58 -9.16 2 3 0 46 250.367 1 ↓

Analogs

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Popular Name: (2-amino-6-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (2-amino-6-methyl-phenyl)-(1,4-t…

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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) 1.40 5.55 -7.01 2 3 0 46 250.367 1 ↓

Analogs

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Popular Name: (3-amino-4-fluoro-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-4-fluoro-phenyl)-(1,4-t…

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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 4.91 -8.41 2 3 0 46 254.33 1 ↓

Analogs

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Popular Name: (5-amino-2-fluoro-phenyl)-(1,4-thiazepan-4-yl)methanone (5-amino-2-fluoro-phenyl)-(1,4-t…

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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) 0.73 4.94 -12.32 2 3 0 46 254.33 1 ↓

Analogs

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Popular Name: (3-amino-5-fluoro-4-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-5-fluoro-4-methyl-pheny…

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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) 1.51 5.62 -7.58 2 3 0 46 268.357 1 ↓

Analogs

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Popular Name: (2-amino-5-fluoro-phenyl)-(1,4-thiazepan-4-yl)methanone (2-amino-5-fluoro-phenyl)-(1,4-t…

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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 5.02 -6.43 2 3 0 46 254.33 1 ↓

Analogs

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Popular Name: (2-amino-5-methoxy-phenyl)-(1,4-thiazepan-4-yl)methanone (2-amino-5-methoxy-phenyl)-(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) 1.03 4.23 -7.34 2 4 0 56 266.366 2 ↓

Analogs

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Popular Name: (3-amino-4-bromo-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-4-bromo-phenyl)-(1,4-th…

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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) 1.78 5.53 -7.94 2 3 0 46 315.236 1 ↓

Analogs

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Popular Name: (5-amino-2-methoxy-phenyl)-(1,4-thiazepan-4-yl)methanone (5-amino-2-methoxy-phenyl)-(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) 1.17 4.49 -11.76 2 4 0 56 266.366 2 ↓

Analogs

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Popular Name: (2,4-diaminophenyl)-(1,4-thiazepan-4-yl)methanone (2,4-diaminophenyl)-(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) 0.05 2.86 -7.56 4 4 0 72 251.355 1 ↓

Analogs

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Popular Name: (3,5-diaminophenyl)-(1,4-thiazepan-4-yl)methanone (3,5-diaminophenyl)-(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) -0.36 2.69 -9.68 4 4 0 72 251.355 1 ↓

Analogs

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Popular Name: (3-amino-4,5-dichloro-phenyl)-(1,4-thiazepan-4-yl)methanone (3-amino-4,5-dichloro-phenyl)-(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) 2.26 5.86 -9.03 2 3 0 46 305.23 1 ↓

Analogs

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Popular Name: (5-amino-2,4-difluoro-phenyl)-(1,4-thiazepan-4-yl)methanone (5-amino-2,4-difluoro-phenyl)-(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) 1.23 5.03 -10.73 2 3 0 46 272.32 1 ↓

Analogs

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Popular Name: (5-amino-2-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (5-amino-2-methyl-phenyl)-(1,4-t…

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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 5.42 -7.9 2 3 0 46 250.367 1 ↓

Analogs

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Popular Name: 2-(1,4-thiazepane-4-carbonyl)benzoic 2-(1,4-thiazepane-4-carbonyl)ben…

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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) 1.09 8.3 -63.45 0 4 -1 60 264.326 2 ↓

Analogs

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Popular Name: [4-(chloromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone [4-(chloromethyl)phenyl]-(1,4-th…

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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) 2.14 8.23 -8.92 0 2 0 20 269.797 2 ↓

Analogs

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Popular Name: [3-(chloromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone [3-(chloromethyl)phenyl]-(1,4-th…

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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) 2.11 8.21 -10.16 0 2 0 20 269.797 2 ↓

Analogs

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Popular Name: [4-(aminomethyl)phenyl]-(1,4-thiazepan-4-yl)methanone [4-(aminomethyl)phenyl]-(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) 0.75 4.98 -58.02 3 3 1 48 251.375 2 ↓
Hi High (pH 8-9.5) 0.75 4.57 -8.19 2 3 0 46 250.367 2 ↓

Analogs

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Popular Name: 4-(1,4-thiazepane-4-carbonyl)benzenecarbothioamide 4-(1,4-thiazepane-4-carbonyl)ben…

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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 6.16 -18.31 2 3 0 46 280.418 2 ↓

Analogs

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Popular Name: 3-(1,4-thiazepane-4-carbonyl)benzenecarbothioamide 3-(1,4-thiazepane-4-carbonyl)ben…

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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) 1.34 6.17 -14.23 2 3 0 46 280.418 2 ↓

Analogs

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Popular Name: (3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone (3-hydroxyphenyl)-(1,4-thiazepan…

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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) 1.06 4.09 -8.5 1 3 0 41 237.324 1 ↓

Analogs

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Popular Name: (3-hydroxy-4-methyl-phenyl)-(1,4-thiazepan-4-yl)methanone (3-hydroxy-4-methyl-phenyl)-(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) 1.93 4.83 -9.47 1 3 0 41 251.351 1 ↓

Analogs

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Popular Name: (3-chloro-4-hydroxy-phenyl)-(1,4-thiazepan-4-yl)methanone (3-chloro-4-hydroxy-phenyl)-(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) 1.95 4.66 -10.36 1 3 0 41 271.769 1 ↓
Hi High (pH 8-9.5) 1.95 5.43 -40.15 0 3 -1 43 270.761 1 ↓

Analogs

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Popular Name: (4-chloro-2-hydroxy-phenyl)-(1,4-thiazepan-4-yl)methanone (4-chloro-2-hydroxy-phenyl)-(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) 2.70 4.99 -10.11 1 3 0 41 271.769 1 ↓
Hi High (pH 8-9.5) 2.70 5.8 -50.15 0 3 -1 43 270.761 1 ↓

Analogs

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Popular Name: (2-hydroxy-3-methoxy-phenyl)-(1,4-thiazepan-4-yl)methanone (2-hydroxy-3-methoxy-phenyl)-(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) 1.65 4.48 -11.85 1 4 0 50 267.35 2 ↓
Hi High (pH 8-9.5) 1.65 5.46 -58.31 0 4 -1 53 266.342 2 ↓

Parameters Provided:

ring.id = 121599
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 = 121599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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