UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(thiomorpholinomethyl)cyclohexanol 1-(thiomorpholinomethyl)cyclohex…

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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 6.01 -33.97 2 2 1 25 216.37 2 ↓
Hi High (pH 8-9.5) 2.07 4.43 -2.41 1 2 0 23 215.362 2 ↓

Analogs

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Popular Name: (2R)-2-cyclohexyl-2-[(3R)-3-methylthiomorpholin-4-yl]ethanamine (2R)-2-cyclohexyl-2-[(3R)-3-meth…

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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 4.26 -48.15 3 2 1 31 243.44 3 ↓
Mid Mid (pH 6-8) 2.14 6.02 -128.38 4 2 2 32 244.448 3 ↓

Analogs

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Popular Name: (2R)-2-cyclohexyl-2-[(3S)-3-methylthiomorpholin-4-yl]ethanamine (2R)-2-cyclohexyl-2-[(3S)-3-meth…

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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 4.6 -46.4 3 2 1 31 243.44 3 ↓
Mid Mid (pH 6-8) 2.14 6.38 -121.3 4 2 2 32 244.448 3 ↓

Analogs

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Popular Name: 1-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexanecarbaldehyde 1-[[(3R)-3-methylthiomorpholin-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) 2.87 5.18 -4.38 0 2 0 20 241.4 3 ↓
Mid Mid (pH 6-8) 2.87 7.26 -40.57 1 2 1 22 242.408 3 ↓

Analogs

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Popular Name: 1-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanecarbaldehyde 1-[[(3S)-3-methylthiomorpholin-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) 2.87 5.3 -4.83 0 2 0 20 241.4 3 ↓
Mid Mid (pH 6-8) 2.87 7.36 -39.23 1 2 1 22 242.408 3 ↓

Analogs

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Popular Name: [1-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexyl]methanamine [1-[[(3R)-3-methylthiomorpholin-…

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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) 1.85 3.34 -46.74 3 2 1 31 243.44 3 ↓
Lo Low (pH 4.5-6) 1.85 5.64 -122.94 4 2 2 32 244.448 3 ↓

Analogs

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Popular Name: [1-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexyl]methanamine [1-[[(3S)-3-methylthiomorpholin-…

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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) 1.85 4.98 -46.25 3 2 1 31 243.44 3 ↓
Lo Low (pH 4.5-6) 1.85 6.4 -112.68 4 2 2 32 244.448 3 ↓

Analogs

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Popular Name: (1S,2S,4R)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S,4R)-4-methyl-2-[[(3S)-3-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) 1.71 5.13 -46.66 3 2 1 31 243.44 2 ↓
Lo Low (pH 4.5-6) 1.71 6.18 -117.59 4 2 2 32 244.448 2 ↓

Analogs

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Popular Name: (1S,2S,4S)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S,4S)-4-methyl-2-[[(3S)-3-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) 1.71 4.77 -47.92 3 2 1 31 243.44 2 ↓
Lo Low (pH 4.5-6) 1.71 6.45 -115.5 4 2 2 32 244.448 2 ↓

Analogs

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Popular Name: (1R,2S,4R)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1R,2S,4R)-4-methyl-2-[[(3S)-3-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) 1.71 5.01 -48.04 3 2 1 31 243.44 2 ↓
Lo Low (pH 4.5-6) 1.71 6.08 -121.77 4 2 2 32 244.448 2 ↓

Analogs

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Popular Name: (1R,2S,4S)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1R,2S,4S)-4-methyl-2-[[(3S)-3-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) 1.71 4.8 -48.25 3 2 1 31 243.44 2 ↓
Lo Low (pH 4.5-6) 1.71 5.85 -121.61 4 2 2 32 244.448 2 ↓

Analogs

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Popular Name: (1S,2S)-N-methyl-2-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S)-N-methyl-2-[[(3R)-3-meth…

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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 6.33 -40.05 2 2 1 20 243.44 3 ↓
Lo Low (pH 4.5-6) 2.62 8.05 -107.75 3 2 2 21 244.448 3 ↓

Analogs

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Popular Name: (1S,2S)-N-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S)-N-methyl-2-[[(3S)-3-meth…

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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 6.5 -40.09 2 2 1 20 243.44 3 ↓
Lo Low (pH 4.5-6) 2.62 7.34 -109.79 3 2 2 21 244.448 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S)-2-[[(3R)-3-methylthiomor…

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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) 1.71 4.09 -46.87 3 2 1 31 229.413 2 ↓
Lo Low (pH 4.5-6) 1.71 5.9 -114.76 4 2 2 32 230.421 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S)-2-[[(3S)-3-methylthiomor…

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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) 1.71 4.21 -47.3 3 2 1 31 229.413 2 ↓
Lo Low (pH 4.5-6) 1.71 5.78 -113.6 4 2 2 32 230.421 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexanol (1S,2S)-2-[[(3R)-3-methylthiomor…

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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) 2.20 5.73 -33.74 2 2 1 25 230.397 2 ↓
Mid Mid (pH 6-8) 2.20 4 -2.92 1 2 0 23 229.389 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanol (1S,2S)-2-[[(3S)-3-methylthiomor…

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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) 2.20 5.02 -35.17 2 2 1 25 230.397 2 ↓
Mid Mid (pH 6-8) 2.20 3.99 -2.93 1 2 0 23 229.389 2 ↓

Analogs

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Popular Name: [1-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexyl]methanol [1-[[(3R)-3-methylthiomorpholin-…

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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) 2.42 5.32 -33.05 2 2 1 25 244.424 3 ↓
Mid Mid (pH 6-8) 2.42 3.18 -2.58 1 2 0 23 243.416 3 ↓

Analogs

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Popular Name: [1-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexyl]methanol [1-[[(3S)-3-methylthiomorpholin-…

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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) 2.42 5.73 -35.57 2 2 1 25 244.424 3 ↓
Mid Mid (pH 6-8) 2.42 4.32 -3.17 1 2 0 23 243.416 3 ↓

Analogs

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Popular Name: (1S,2S,4R)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanol (1S,2S,4R)-4-methyl-2-[[(3S)-3-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) 2.20 6.35 -34.42 2 2 1 25 244.424 2 ↓
Mid Mid (pH 6-8) 2.20 4.61 -2.42 1 2 0 23 243.416 2 ↓

Analogs

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Popular Name: (1S,2S,4S)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanol (1S,2S,4S)-4-methyl-2-[[(3S)-3-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) 2.20 6.12 -34.44 2 2 1 25 244.424 2 ↓
Mid Mid (pH 6-8) 2.20 4.38 -2.4 1 2 0 23 243.416 2 ↓

Analogs

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Popular Name: (1R,2S,4R)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanol (1R,2S,4R)-4-methyl-2-[[(3S)-3-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) 2.20 6.78 -30.7 2 2 1 25 244.424 2 ↓
Mid Mid (pH 6-8) 2.20 5.54 -2.38 1 2 0 23 243.416 2 ↓

Analogs

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Popular Name: (1R,2S,4S)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanol (1R,2S,4S)-4-methyl-2-[[(3S)-3-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) 2.20 6.55 -30.66 2 2 1 25 244.424 2 ↓
Mid Mid (pH 6-8) 2.20 5.31 -2.35 1 2 0 23 243.416 2 ↓

Analogs

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Popular Name: 1-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine 1-[[(3R)-3-methylthiomorpholin-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) 2.45 3.86 -39.15 3 2 1 31 229.413 2 ↓
Mid Mid (pH 6-8) 2.45 5.88 -116.72 4 2 2 32 230.421 2 ↓
Mid Mid (pH 6-8) 2.45 5.78 -33.43 3 2 1 30 229.413 2 ↓

Analogs

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Popular Name: 1-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine 1-[[(3S)-3-methylthiomorpholin-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) 2.45 4.21 -42.01 3 2 1 31 229.413 2 ↓
Mid Mid (pH 6-8) 2.45 5.7 -31.79 3 2 1 30 229.413 2 ↓
Mid Mid (pH 6-8) 2.45 5.81 -118.6 4 2 2 32 230.421 2 ↓

Analogs

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Popular Name: (1S,3R)-3-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,3R)-3-[[(3R)-3-methylthiomor…

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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 6.11 -98.83 4 2 2 32 230.421 2 ↓
Mid Mid (pH 6-8) 1.47 4.38 -44.99 3 2 1 31 229.413 2 ↓

Analogs

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Popular Name: (1S,3R)-3-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,3R)-3-[[(3S)-3-methylthiomor…

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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 5.45 -100.56 4 2 2 32 230.421 2 ↓
Mid Mid (pH 6-8) 1.47 4.38 -45.1 3 2 1 31 229.413 2 ↓

Analogs

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Popular Name: 4-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine 4-[[(3R)-3-methylthiomorpholin-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) 1.24 6.12 -94.1 4 2 2 32 230.421 2 ↓
Hi High (pH 8-9.5) 1.24 4.39 -43.4 3 2 1 31 229.413 2 ↓

Analogs

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Popular Name: 4-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanamine 4-[[(3S)-3-methylthiomorpholin-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) 1.24 5.45 -93.36 4 2 2 32 230.421 2 ↓
Hi High (pH 8-9.5) 1.24 4.39 -43.11 3 2 1 31 229.413 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S)-2-[[(2S,6R)-2,6-dimethyl…

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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 4.99 -47.38 3 2 1 31 243.44 2 ↓
Lo Low (pH 4.5-6) 2.10 6.82 -118.11 4 2 2 32 244.448 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S)-2-[[(2S,6S)-2,6-dimethyl…

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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 5.48 -47.15 3 2 1 31 243.44 2 ↓
Lo Low (pH 4.5-6) 2.10 6.89 -117.32 4 2 2 32 244.448 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,2S)-2-[[(2R,6R)-2,6-dimethyl…

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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 5.44 -46.96 3 2 1 31 243.44 2 ↓
Lo Low (pH 4.5-6) 2.10 6.87 -117.34 4 2 2 32 244.448 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanol (1S,2S)-2-[[(2S,6R)-2,6-dimethyl…

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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) 2.59 6.64 -35.5 2 2 1 25 244.424 2 ↓
Mid Mid (pH 6-8) 2.59 4.81 -3.1 1 2 0 23 243.416 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanol (1S,2S)-2-[[(2S,6S)-2,6-dimethyl…

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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) 2.59 6.7 -34.64 2 2 1 25 244.424 2 ↓
Mid Mid (pH 6-8) 2.59 5.29 -2.86 1 2 0 23 243.416 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanol (1S,2S)-2-[[(2R,6R)-2,6-dimethyl…

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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) 2.59 6.69 -34.7 2 2 1 25 244.424 2 ↓
Mid Mid (pH 6-8) 2.59 5.25 -2.81 1 2 0 23 243.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine 1-[[(2S,6R)-2,6-dimethylthiomorp…

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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) 2.84 6.04 -41.47 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.84 7.48 -33.26 3 2 1 30 243.44 2 ↓
Lo Low (pH 4.5-6) 2.84 7.47 -122.79 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine 1-[[(2S,6S)-2,6-dimethylthiomorp…

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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) 2.84 6.62 -40.52 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.84 7.5 -32.5 3 2 1 30 243.44 2 ↓
Lo Low (pH 4.5-6) 2.84 7.5 -120.53 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine 1-[[(2R,6R)-2,6-dimethylthiomorp…

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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) 2.84 5.95 -42.35 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.84 7.53 -32.85 3 2 1 30 243.44 2 ↓
Lo Low (pH 4.5-6) 2.84 6.71 -118.77 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,3R)-3-[[(2S,6R)-2,6-dimethyl…

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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 7.02 -101.61 4 2 2 32 244.448 2 ↓
Mid Mid (pH 6-8) 1.87 5.2 -45.37 3 2 1 31 243.44 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,3R)-3-[[(2S,6S)-2,6-dimethyl…

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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 7.08 -100.91 4 2 2 32 244.448 2 ↓
Mid Mid (pH 6-8) 1.87 5.69 -45.14 3 2 1 31 243.44 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine (1S,3R)-3-[[(2R,6R)-2,6-dimethyl…

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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 7.08 -100.86 4 2 2 32 244.448 2 ↓
Mid Mid (pH 6-8) 1.87 5.65 -44.89 3 2 1 31 243.44 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine 4-[[(2S,6R)-2,6-dimethylthiomorp…

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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) 1.63 6.77 -103.89 4 2 2 32 244.448 2 ↓
Hi High (pH 8-9.5) 1.63 4.93 -45.02 3 2 1 31 243.44 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine 4-[[(2S,6S)-2,6-dimethylthiomorp…

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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) 1.63 6.82 -103.13 4 2 2 32 244.448 2 ↓
Hi High (pH 8-9.5) 1.63 5.41 -45.1 3 2 1 31 243.44 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]methyl]cyclohexanamine 4-[[(2R,6R)-2,6-dimethylthiomorp…

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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) 1.63 7.09 -96.02 4 2 2 32 244.448 2 ↓
Hi High (pH 8-9.5) 1.63 5.66 -43.86 3 2 1 31 243.44 2 ↓

Parameters Provided:

ring.id = 409363
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 = 409363 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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