UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-phenyl-2-thiomorpholino-acetamide (2R)-N-[2-oxo-2-(prop-2-ynylamin…

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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 4.35 -8.89 2 5 0 61 331.441 6 ↓
Mid Mid (pH 6-8) 1.18 6.06 -36.62 3 5 1 63 332.449 6 ↓

Analogs

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Popular Name: (2S)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-phenyl-2-thiomorpholino-acetamide (2S)-N-[2-oxo-2-(prop-2-ynylamin…

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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 4.24 -8.95 2 5 0 61 331.441 6 ↓
Mid Mid (pH 6-8) 1.18 6.08 -36.58 3 5 1 63 332.449 6 ↓

Analogs

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Popular Name: (2S)-2-(4-propoxyphenyl)-2-thiomorpholino-ethanamine (2S)-2-(4-propoxyphenyl)-2-thiom…

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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) 2.05 6.03 -47.12 3 3 1 40 281.445 6 ↓

Analogs

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Popular Name: (2R)-2-(4-propoxyphenyl)-2-thiomorpholino-ethanamine (2R)-2-(4-propoxyphenyl)-2-thiom…

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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) 2.05 4.98 -51.85 3 3 1 40 281.445 6 ↓

Analogs

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Popular Name: (2S)-2-(3-propoxyphenyl)-2-thiomorpholino-ethanamine (2S)-2-(3-propoxyphenyl)-2-thiom…

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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) 2.03 4.97 -50.59 3 3 1 40 281.445 6 ↓

Analogs

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Popular Name: (2R)-2-(3-propoxyphenyl)-2-thiomorpholino-ethanamine (2R)-2-(3-propoxyphenyl)-2-thiom…

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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) 2.03 4.97 -50.56 3 3 1 40 281.445 6 ↓

Analogs

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Popular Name: 4-chloro-3-(thiomorpholinomethyl)aniline 4-chloro-3-(thiomorpholinomethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 6.42 -33.62 3 2 1 30 243.783 2 ↓
Hi High (pH 8-9.5) 1.81 4.31 -3.79 2 2 0 29 242.775 2 ↓

Analogs

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Popular Name: 2-[butyl(2-methoxyethyl)amino]-N-[3-(thiomorpholinomethyl)phenyl]acetamide 2-[butyl(2-methoxyethyl)amino]-N…

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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 10.46 -94.1 3 5 2 47 381.586 11 ↓
Hi High (pH 8-9.5) 3.10 6.2 -11.44 1 5 0 45 379.57 11 ↓
Mid Mid (pH 6-8) 3.10 8.36 -42.69 2 5 1 46 380.578 11 ↓

Analogs

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Popular Name: (2R)-N-ethyl-2-phenyl-2-thiomorpholino-acetamide (2R)-N-ethyl-2-phenyl-2-thiomorp…

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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 5.36 -7.72 1 3 0 32 264.394 4 ↓
Lo Low (pH 4.5-6) 1.79 7.07 -34.33 2 3 1 34 265.402 4 ↓

Analogs

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Popular Name: (2S)-N-ethyl-2-phenyl-2-thiomorpholino-acetamide (2S)-N-ethyl-2-phenyl-2-thiomorp…

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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 5.24 -7.71 1 3 0 32 264.394 4 ↓
Lo Low (pH 4.5-6) 1.79 7.08 -34.31 2 3 1 34 265.402 4 ↓

Analogs

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Popular Name: 3-isobutoxy-N-[2-(thiomorpholinomethyl)phenyl]propanamide 3-isobutoxy-N-[2-(thiomorpholino…

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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 9.59 -47.35 2 4 1 43 337.509 8 ↓
Mid Mid (pH 6-8) 2.64 7.79 -7.73 1 4 0 42 336.501 8 ↓

Analogs

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Popular Name: 4-methyl-N-[2-methyl-3-(thiomorpholinomethyl)phenyl]pentanamide 4-methyl-N-[2-methyl-3-(thiomorp…

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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) 3.58 10.63 -45.98 2 3 1 34 321.51 6 ↓
Mid Mid (pH 6-8) 3.58 9.03 -8.8 1 3 0 32 320.502 6 ↓

Analogs

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Popular Name: N-[2-methyl-3-(thiomorpholinomethyl)phenyl]pentanamide N-[2-methyl-3-(thiomorpholinomet…

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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) 3.60 10.12 -46.01 2 3 1 34 307.483 6 ↓
Mid Mid (pH 6-8) 3.60 8.54 -8.93 1 3 0 32 306.475 6 ↓

Analogs

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Popular Name: N-methyl-1-[3-(thiomorpholinomethyl)phenyl]methanamine N-methyl-1-[3-(thiomorpholinomet…

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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 7.91 -97.41 3 2 2 21 238.4 4 ↓
Hi High (pH 8-9.5) 1.66 5.8 -39.97 2 2 1 20 237.392 4 ↓

Analogs

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Popular Name: N-[[3-(thiomorpholinomethyl)phenyl]methyl]ethanamine N-[[3-(thiomorpholinomethyl)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) 2.04 8.77 -97.19 3 2 2 21 252.427 5 ↓
Hi High (pH 8-9.5) 2.04 6.66 -39.24 2 2 1 20 251.419 5 ↓

Analogs

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Popular Name: N-[[3-(thiomorpholinomethyl)phenyl]methyl]propan-1-amine N-[[3-(thiomorpholinomethyl)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) 2.54 9.52 -98.85 3 2 2 21 266.454 6 ↓
Hi High (pH 8-9.5) 2.54 7.4 -40.07 2 2 1 20 265.446 6 ↓

Analogs

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Popular Name: N-[[3-(thiomorpholinomethyl)phenyl]methyl]propan-2-amine N-[[3-(thiomorpholinomethyl)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) 2.34 9.29 -96.86 3 2 2 21 266.454 5 ↓
Hi High (pH 8-9.5) 2.34 7.19 -37.65 2 2 1 20 265.446 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-(thiomorpholinomethyl)phenyl]methyl]propan-2-amine 2-methyl-N-[[3-(thiomorpholinome…

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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) 2.85 9.72 -95.53 3 2 2 21 280.481 5 ↓
Hi High (pH 8-9.5) 2.85 7.62 -36.16 2 2 1 20 279.473 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-(thiomorpholinomethyl)phenyl]methyl]propan-1-amine 2-methyl-N-[[3-(thiomorpholinome…

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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 10.2 -99.69 3 2 2 21 280.481 6 ↓
Hi High (pH 8-9.5) 2.79 8.1 -40.11 2 2 1 20 279.473 6 ↓

Analogs

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Popular Name: N-methyl-1-[4-(thiomorpholinomethyl)phenyl]methanamine N-methyl-1-[4-(thiomorpholinomet…

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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 7.93 -90.36 3 2 2 21 238.4 4 ↓
Hi High (pH 8-9.5) 1.69 4.36 -3.13 1 2 0 15 236.384 4 ↓
Mid Mid (pH 6-8) 1.69 5.8 -40.25 2 2 1 20 237.392 4 ↓

Analogs

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Popular Name: N-[[4-(thiomorpholinomethyl)phenyl]methyl]ethanamine N-[[4-(thiomorpholinomethyl)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) 2.06 8.77 -90.02 3 2 2 21 252.427 5 ↓
Hi High (pH 8-9.5) 2.06 6.66 -39.55 2 2 1 20 251.419 5 ↓

Analogs

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Popular Name: N-[[4-(thiomorpholinomethyl)phenyl]methyl]propan-1-amine N-[[4-(thiomorpholinomethyl)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) 2.56 9.53 -91.54 3 2 2 21 266.454 6 ↓
Hi High (pH 8-9.5) 2.56 7.41 -40.4 2 2 1 20 265.446 6 ↓

Analogs

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Popular Name: N-[[4-(thiomorpholinomethyl)phenyl]methyl]propan-2-amine N-[[4-(thiomorpholinomethyl)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) 2.36 9.31 -89.4 3 2 2 21 266.454 5 ↓
Hi High (pH 8-9.5) 2.36 7.2 -38.13 2 2 1 20 265.446 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-(thiomorpholinomethyl)phenyl]methyl]propan-2-amine 2-methyl-N-[[4-(thiomorpholinome…

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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) 2.87 9.73 -88.53 3 2 2 21 280.481 5 ↓
Hi High (pH 8-9.5) 2.87 7.62 -36.46 2 2 1 20 279.473 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[4-(thiomorpholinomethyl)phenyl]methyl]propan-1-amine 2-methyl-N-[[4-(thiomorpholinome…

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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) 2.81 10.23 -92.07 3 2 2 21 280.481 6 ↓
Hi High (pH 8-9.5) 2.81 8.1 -40.41 2 2 1 20 279.473 6 ↓

Analogs

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Popular Name: (2R)-N-methyl-2-phenyl-2-thiomorpholino-ethanamine (2R)-N-methyl-2-phenyl-2-thiomor…

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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) 2.10 5.83 -43.56 2 2 1 20 237.392 4 ↓
Mid Mid (pH 6-8) 2.10 7.81 -116.59 3 2 2 21 238.4 4 ↓

Analogs

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Popular Name: (2S)-N-methyl-2-phenyl-2-thiomorpholino-ethanamine (2S)-N-methyl-2-phenyl-2-thiomor…

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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) 2.10 6.95 -39.65 2 2 1 20 237.392 4 ↓
Mid Mid (pH 6-8) 2.10 7.81 -116.34 3 2 2 21 238.4 4 ↓

Analogs

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Popular Name: (2R)-N-ethyl-2-phenyl-2-thiomorpholino-ethanamine (2R)-N-ethyl-2-phenyl-2-thiomorp…

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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) 2.12 6.69 -42.64 2 2 1 20 251.419 5 ↓
Mid Mid (pH 6-8) 2.12 8.66 -117.4 3 2 2 21 252.427 5 ↓

Analogs

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Popular Name: (2S)-N-ethyl-2-phenyl-2-thiomorpholino-ethanamine (2S)-N-ethyl-2-phenyl-2-thiomorp…

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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) 2.12 7.78 -38.71 2 2 1 20 251.419 5 ↓
Mid Mid (pH 6-8) 2.12 8.68 -117.12 3 2 2 21 252.427 5 ↓

Analogs

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Popular Name: N-[(2R)-2-phenyl-2-thiomorpholino-ethyl]propan-1-amine N-[(2R)-2-phenyl-2-thiomorpholin…

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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) 2.62 7.44 -43.58 2 2 1 20 265.446 6 ↓
Mid Mid (pH 6-8) 2.62 9.42 -119.57 3 2 2 21 266.454 6 ↓

Analogs

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Popular Name: N-[(2S)-2-phenyl-2-thiomorpholino-ethyl]propan-1-amine N-[(2S)-2-phenyl-2-thiomorpholin…

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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) 2.62 8.54 -39.48 2 2 1 20 265.446 6 ↓
Mid Mid (pH 6-8) 2.62 9.43 -119.27 3 2 2 21 266.454 6 ↓

Analogs

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Popular Name: N-[(2R)-2-phenyl-2-thiomorpholino-ethyl]propan-2-amine N-[(2R)-2-phenyl-2-thiomorpholin…

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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) 2.77 7.2 -41.04 2 2 1 20 265.446 5 ↓
Mid Mid (pH 6-8) 2.77 9.17 -116.77 3 2 2 21 266.454 5 ↓

Analogs

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Popular Name: N-[(2S)-2-phenyl-2-thiomorpholino-ethyl]propan-2-amine N-[(2S)-2-phenyl-2-thiomorpholin…

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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) 2.77 8.23 -36.7 2 2 1 20 265.446 5 ↓
Mid Mid (pH 6-8) 2.77 9.19 -115.34 3 2 2 21 266.454 5 ↓

Analogs

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Popular Name: 2-methyl-N-[(2R)-2-phenyl-2-thiomorpholino-ethyl]propan-2-amine 2-methyl-N-[(2R)-2-phenyl-2-thio…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.28 7.61 -39.23 2 2 1 20 279.473 5 ↓
Mid Mid (pH 6-8) 3.28 9.57 -114.37 3 2 2 21 280.481 5 ↓

Analogs

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Popular Name: 2-methyl-N-[(2S)-2-phenyl-2-thiomorpholino-ethyl]propan-2-amine 2-methyl-N-[(2S)-2-phenyl-2-thio…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.28 8.7 -35.12 2 2 1 20 279.473 5 ↓
Mid Mid (pH 6-8) 3.28 9.6 -114.3 3 2 2 21 280.481 5 ↓

Analogs

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Popular Name: 2-methyl-N-[(2R)-2-phenyl-2-thiomorpholino-ethyl]propan-1-amine 2-methyl-N-[(2R)-2-phenyl-2-thio…

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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) 2.87 8.13 -43.47 2 2 1 20 279.473 6 ↓
Mid Mid (pH 6-8) 2.87 10.1 -120.46 3 2 2 21 280.481 6 ↓

Analogs

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Popular Name: 2-methyl-N-[(2S)-2-phenyl-2-thiomorpholino-ethyl]propan-1-amine 2-methyl-N-[(2S)-2-phenyl-2-thio…

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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) 2.87 9.25 -39.33 2 2 1 20 279.473 6 ↓
Mid Mid (pH 6-8) 2.87 10.12 -120.31 3 2 2 21 280.481 6 ↓

Analogs

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Popular Name: 1-[3-(dipropylamino)propyl]-3-[2-(thiomorpholinomethyl)phenyl]urea 1-[3-(dipropylamino)propyl]-3-[2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.64 11.81 -98.73 4 5 2 50 394.629 11 ↓
Mid Mid (pH 6-8) 3.64 9.55 -44.48 3 5 1 49 393.621 11 ↓

Analogs

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Popular Name: 2-fluoro-4-(thiomorpholinomethyl)aniline 2-fluoro-4-(thiomorpholinomethyl…

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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) 1.70 5.97 -40.37 3 2 1 30 227.328 2 ↓
Mid Mid (pH 6-8) 1.70 3.86 -4.66 2 2 0 29 226.32 2 ↓

Analogs

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Popular Name: (2S)-N-(2-amino-2-oxo-ethyl)-N-methyl-2-phenyl-2-thiomorpholino-acetamide (2S)-N-(2-amino-2-oxo-ethyl)-N-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.39 2.84 -14.67 2 5 0 67 307.419 5 ↓
Lo Low (pH 4.5-6) 0.39 5.3 -40.84 3 5 1 68 308.427 5 ↓

Analogs

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Popular Name: N-[2-[2-methyl-4-(thiomorpholinomethyl)anilino]-2-oxo-ethyl]propanamide N-[2-[2-methyl-4-(thiomorpholino…

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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 7.05 -45.85 3 5 1 63 336.481 6 ↓
Mid Mid (pH 6-8) 2.04 4.96 -10.3 2 5 0 61 335.473 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 6.31 -6.99 1 5 0 59 322.43 6 ↓
Lo Low (pH 4.5-6) 1.61 8.02 -34.82 2 5 1 60 323.438 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 6.31 -7.3 1 5 0 59 322.43 6 ↓
Lo Low (pH 4.5-6) 1.61 8.02 -35.96 2 5 1 60 323.438 6 ↓

Analogs

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Popular Name: N-[2-(2-methylpropanoylamino)ethyl]-4-(thiomorpholinomethyl)benzamide N-[2-(2-methylpropanoylamino)eth…

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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) 1.55 6.94 -53.03 3 5 1 63 350.508 7 ↓
Mid Mid (pH 6-8) 1.55 4.84 -13.3 2 5 0 61 349.5 7 ↓

Analogs

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Popular Name: (3R)-3-phenyl-3-thiomorpholino-propanenitrile (3R)-3-phenyl-3-thiomorpholino-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) 1.77 6.71 -8.31 0 2 0 27 232.352 3 ↓
Lo Low (pH 4.5-6) 1.77 8.76 -41.85 1 2 1 28 233.36 3 ↓

Analogs

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Popular Name: (3S)-3-phenyl-3-thiomorpholino-propanenitrile (3S)-3-phenyl-3-thiomorpholino-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) 1.77 6.67 -7.31 0 2 0 27 232.352 3 ↓
Lo Low (pH 4.5-6) 1.77 8.74 -41.7 1 2 1 28 233.36 3 ↓

Analogs

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Popular Name: (3R)-N'-hydroxy-3-phenyl-3-thiomorpholino-propanamidine (3R)-N'-hydroxy-3-phenyl-3-thiom…

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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 3.88 -6.03 3 4 0 62 265.382 4 ↓
Mid Mid (pH 6-8) 1.60 5.64 -42.02 4 4 1 63 266.39 4 ↓

Analogs

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Popular Name: (3S)-N'-hydroxy-3-phenyl-3-thiomorpholino-propanamidine (3S)-N'-hydroxy-3-phenyl-3-thiom…

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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 3.88 -6.03 3 4 0 62 265.382 4 ↓
Mid Mid (pH 6-8) 1.60 5.64 -42.05 4 4 1 63 266.39 4 ↓

Analogs

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Popular Name: (3R)-3-phenyl-3-thiomorpholino-propanamidine (3R)-3-phenyl-3-thiomorpholino-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) 1.67 4.2 -36.82 4 3 1 55 250.391 4 ↓
Mid Mid (pH 6-8) 1.67 5.99 -109.01 5 3 2 56 251.399 4 ↓

Analogs

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Popular Name: (3S)-3-phenyl-3-thiomorpholino-propanamidine (3S)-3-phenyl-3-thiomorpholino-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) 1.67 3.69 -38.77 4 3 1 55 250.391 4 ↓
Mid Mid (pH 6-8) 1.67 6.01 -109.09 5 3 2 56 251.399 4 ↓

Parameters Provided:

ring.id = 15708
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 = 15708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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