UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 3.77 -45.21 3 2 1 31 229.413 2 ↓
Mid Mid (pH 6-8) 1.84 5.24 -118.88 4 2 2 32 230.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 3.51 -44.85 3 2 1 31 229.413 2 ↓
Mid Mid (pH 6-8) 1.84 5.17 -119.93 4 2 2 32 230.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.08 3.51 -45.31 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.08 5.47 -118.21 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.08 4.46 -44.67 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.08 5.54 -114.01 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.08 4.15 -45.1 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.08 5.66 -115.12 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.08 3.54 -44.74 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.08 5.27 -119.18 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.61 4.11 -45.34 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 1.61 5.78 -121.7 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.61 5.26 -46.01 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 1.61 6.53 -116.89 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.85 4.71 -46.58 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 1.85 6.09 -116.76 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.85 4.09 -45.41 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 1.85 5.77 -121.82 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.85 4.1 -45.45 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 1.85 5.77 -121.98 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.85 4.7 -46.61 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 1.85 6.09 -117.2 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R)-3-methylthiomorpholin-4-yl]cyclohexanamine 4-[(3R)-3-methylthiomorpholin-4-…

Find On: PubMed — Wikipedia — Google

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) 0.85 4.88 -98.38 4 2 2 32 216.394 1 ↓
Mid Mid (pH 6-8) 0.85 2.93 -45.31 3 2 1 31 215.386 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-3-methylthiomorpholin-4-yl]cyclohexanamine 4-[(3S)-3-methylthiomorpholin-4-…

Find On: PubMed — Wikipedia — Google

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) 0.85 5.06 -104.51 4 2 2 32 216.394 1 ↓
Mid Mid (pH 6-8) 0.85 3.15 -44.72 3 2 1 31 215.386 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.82 5 -30.72 2 2 1 25 216.37 1 ↓
Hi High (pH 8-9.5) 1.82 2.62 -3.35 1 2 0 23 215.362 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.82 4.9 -30.87 2 2 1 25 216.37 1 ↓
Hi High (pH 8-9.5) 1.82 2.93 -2.63 1 2 0 23 215.362 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.32 5.51 -30.88 3 2 1 30 215.386 1 ↓
Mid Mid (pH 6-8) 1.32 3.65 -41.31 3 2 1 31 215.386 1 ↓
Mid Mid (pH 6-8) 1.32 3.43 -1.25 2 2 0 29 214.378 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.32 5.47 -29.94 3 2 1 30 215.386 1 ↓
Mid Mid (pH 6-8) 1.32 3.46 -41.83 3 2 1 31 215.386 1 ↓
Mid Mid (pH 6-8) 1.32 3.27 -1.63 2 2 0 29 214.378 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-thiomorpholinocyclohexyl)methyl]-2-ureido-hexanamide (2S)-N-[(1-thiomorpholinocyclohe…

Find On: PubMed — Wikipedia — Google

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) 2.80 5.95 -50.14 5 6 1 89 371.571 8 ↓
Mid Mid (pH 6-8) 2.80 4.25 -15.33 4 6 0 87 370.563 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-thiomorpholinocyclohexyl)methyl]-2-ureido-hexanamide (2R)-N-[(1-thiomorpholinocyclohe…

Find On: PubMed — Wikipedia — Google

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) 2.80 5.95 -52.14 5 6 1 89 371.571 8 ↓
Mid Mid (pH 6-8) 2.80 4.25 -15.1 4 6 0 87 370.563 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-thiomorpholinocyclohexyl)methyl]-2-ureido-propanamide (2S)-N-[(1-thiomorpholinocyclohe…

Find On: PubMed — Wikipedia — Google

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) 1.20 2.63 -46.86 5 6 1 89 329.49 5 ↓
Mid Mid (pH 6-8) 1.20 0.93 -9.36 4 6 0 87 328.482 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-thiomorpholinocyclohexyl)methyl]-2-ureido-propanamide (2R)-N-[(1-thiomorpholinocyclohe…

Find On: PubMed — Wikipedia — Google

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) 1.20 2.64 -45.75 5 6 1 89 329.49 5 ↓
Mid Mid (pH 6-8) 1.20 0.86 -9.57 4 6 0 87 328.482 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-oxo-2-[(1-thiomorpholinocyclohexyl)methylamino]ethyl]pentanamide 4-methyl-N-[2-oxo-2-[(1-thiomorp…

Find On: PubMed — Wikipedia — Google

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) 3.34 7.45 -44.2 3 5 1 63 370.583 8 ↓
Hi High (pH 8-9.5) 3.34 5.66 -8.02 2 5 0 61 369.575 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-thiomorpholinocyclohexyl)methyl]-5-ureido-pentanamide N-[(1-thiomorpholinocyclohexyl)m…

Find On: PubMed — Wikipedia — Google

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) 1.92 4.01 -52.72 5 6 1 89 357.544 8 ↓
Mid Mid (pH 6-8) 1.92 2.23 -15.98 4 6 0 87 356.536 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyano-N-[(1-thiomorpholinocyclohexyl)methyl]butane-1-sulfonamide 4-cyano-N-[(1-thiomorpholinocycl…

Find On: PubMed — Wikipedia — Google

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) 2.10 5.12 -16.24 1 5 0 73 359.561 8 ↓
Mid Mid (pH 6-8) 2.10 6.8 -55.18 2 5 1 74 360.569 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyano-N-[(1-thiomorpholinocyclohexyl)methyl]propane-1-sulfonamide 3-cyano-N-[(1-thiomorpholinocycl…

Find On: PubMed — Wikipedia — Google

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) 1.59 4.34 -19.65 1 5 0 73 345.534 7 ↓
Mid Mid (pH 6-8) 1.59 6.02 -61.32 2 5 1 74 346.542 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-thiomorpholinocyclohexyl)methyl]methanesulfonamide N-[(1-thiomorpholinocyclohexyl)m…

Find On: PubMed — Wikipedia — Google

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) 1.86 2.15 -10.78 1 4 0 49 292.47 4 ↓
Mid Mid (pH 6-8) 1.86 3.82 -47.87 2 4 1 51 293.478 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-thiomorpholinocyclohexyl)methyl]ethanesulfonamide N-[(1-thiomorpholinocyclohexyl)m…

Find On: PubMed — Wikipedia — Google

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) 2.24 3.02 -10.39 1 4 0 49 306.497 5 ↓
Mid Mid (pH 6-8) 2.24 4.7 -47.84 2 4 1 51 307.505 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-thiomorpholinocyclohexyl)methyl]butane-1-sulfonamide N-[(1-thiomorpholinocyclohexyl)m…

Find On: PubMed — Wikipedia — Google

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) 3.30 4.6 -10.28 1 4 0 49 334.551 7 ↓
Mid Mid (pH 6-8) 3.30 6.28 -48.38 2 4 1 51 335.559 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-carbamoyl-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2S)-N-carbamoyl-2-[(1-thiomorph…

Find On: PubMed — Wikipedia — Google

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) 1.20 3.11 -55.51 5 6 1 92 329.49 5 ↓
Hi High (pH 8-9.5) 1.20 1.64 -17.44 4 6 0 87 328.482 5 ↓
Lo Low (pH 4.5-6) 1.20 3.67 -45.34 5 6 1 89 329.49 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-carbamoyl-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2R)-N-carbamoyl-2-[(1-thiomorph…

Find On: PubMed — Wikipedia — Google

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) 1.20 3.22 -55.46 5 6 1 92 329.49 5 ↓
Hi High (pH 8-9.5) 1.20 1.77 -18.89 4 6 0 87 328.482 5 ↓
Lo Low (pH 4.5-6) 1.20 3.79 -44.51 5 6 1 89 329.49 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2R)-N-isobutyl-2-[(1-thiomorpho…

Find On: PubMed — Wikipedia — Google

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) 3.05 6.72 -42.46 3 4 1 49 342.573 7 ↓
Hi High (pH 8-9.5) 3.05 5.27 -7.95 2 4 0 44 341.565 7 ↓
Lo Low (pH 4.5-6) 3.05 7.3 -33.68 3 4 1 46 342.573 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2S)-N-isobutyl-2-[(1-thiomorpho…

Find On: PubMed — Wikipedia — Google

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) 3.05 6.64 -42.49 3 4 1 49 342.573 7 ↓
Hi High (pH 8-9.5) 3.05 5.19 -6.77 2 4 0 44 341.565 7 ↓
Lo Low (pH 4.5-6) 3.05 8.38 -117.2 4 4 2 50 343.581 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(tert-butylcarbamoyl)-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2S)-N-(tert-butylcarbamoyl)-2-[…

Find On: PubMed — Wikipedia — Google

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) 2.76 6.41 -53.44 4 6 1 78 385.598 6 ↓
Hi High (pH 8-9.5) 2.76 4.94 -16.11 3 6 0 73 384.59 6 ↓
Lo Low (pH 4.5-6) 2.76 6.96 -43.45 4 6 1 75 385.598 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(tert-butylcarbamoyl)-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2R)-N-(tert-butylcarbamoyl)-2-[…

Find On: PubMed — Wikipedia — Google

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) 2.76 6.51 -53.42 4 6 1 78 385.598 6 ↓
Hi High (pH 8-9.5) 2.76 5.05 -17.53 3 6 0 73 384.59 6 ↓
Lo Low (pH 4.5-6) 2.76 7.09 -42.67 4 6 1 75 385.598 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(isobutylcarbamoyl)-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2R)-N-(isobutylcarbamoyl)-2-[(1…

Find On: PubMed — Wikipedia — Google

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) 2.70 6.99 -54.69 4 6 1 78 385.598 7 ↓
Hi High (pH 8-9.5) 2.70 5.53 -18.05 3 6 0 73 384.59 7 ↓
Lo Low (pH 4.5-6) 2.70 7.56 -43.56 4 6 1 75 385.598 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(isobutylcarbamoyl)-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2S)-N-(isobutylcarbamoyl)-2-[(1…

Find On: PubMed — Wikipedia — Google

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) 2.70 6.88 -54.79 4 6 1 78 385.598 7 ↓
Hi High (pH 8-9.5) 2.70 5.41 -16.48 3 6 0 73 384.59 7 ↓
Lo Low (pH 4.5-6) 2.70 7.43 -44.38 4 6 1 75 385.598 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(isopropylcarbamoyl)-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2R)-N-(isopropylcarbamoyl)-2-[(…

Find On: PubMed — Wikipedia — Google

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) 2.25 6.27 -54.51 4 6 1 78 371.571 6 ↓
Hi High (pH 8-9.5) 2.25 4.82 -18.48 3 6 0 73 370.563 6 ↓
Lo Low (pH 4.5-6) 2.25 6.84 -43.66 4 6 1 75 371.571 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(isopropylcarbamoyl)-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2S)-N-(isopropylcarbamoyl)-2-[(…

Find On: PubMed — Wikipedia — Google

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) 2.25 6.16 -54.55 4 6 1 78 371.571 6 ↓
Hi High (pH 8-9.5) 2.25 4.69 -16.93 3 6 0 73 370.563 6 ↓
Lo Low (pH 4.5-6) 2.25 6.71 -44.46 4 6 1 75 371.571 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-tert-butyl-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2S)-N-tert-butyl-2-[(1-thiomorp…

Find On: PubMed — Wikipedia — Google

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) 3.11 6.53 -41.44 3 4 1 49 342.573 6 ↓
Hi High (pH 8-9.5) 3.11 4.99 -6.12 2 4 0 44 341.565 6 ↓
Lo Low (pH 4.5-6) 3.11 8.17 -116.21 4 4 2 50 343.581 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-tert-butyl-2-[(1-thiomorpholinocyclohexyl)methylamino]propanamide (2R)-N-tert-butyl-2-[(1-thiomorp…

Find On: PubMed — Wikipedia — Google

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) 3.11 6.55 -41.41 3 4 1 49 342.573 6 ↓
Hi High (pH 8-9.5) 3.11 5.07 -7.08 2 4 0 44 341.565 6 ↓
Lo Low (pH 4.5-6) 3.11 8.17 -116.72 4 4 2 50 343.581 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.24 4.74 -46.38 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.24 6.41 -124.49 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.24 5.31 -45.9 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.24 6.5 -121.16 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.24 5.19 -47.5 3 2 1 31 243.44 2 ↓
Mid Mid (pH 6-8) 2.24 6.45 -122.85 4 2 2 32 244.448 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.25 6.06 -100.69 4 2 2 32 230.421 1 ↓
Mid Mid (pH 6-8) 1.25 3.89 -45.42 3 2 1 31 229.413 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.25 6.1 -100.02 4 2 2 32 230.421 1 ↓
Mid Mid (pH 6-8) 1.25 4.37 -45.11 3 2 1 31 229.413 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 1.25 6.1 -100.03 4 2 2 32 230.421 1 ↓
Mid Mid (pH 6-8) 1.25 4.36 -45.19 3 2 1 31 229.413 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.21 5.73 -32.32 2 2 1 25 230.397 1 ↓
Hi High (pH 8-9.5) 2.21 3.66 -3.56 1 2 0 23 229.389 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.21 5.79 -31.76 2 2 1 25 230.397 1 ↓
Hi High (pH 8-9.5) 2.21 4.14 -3.03 1 2 0 23 229.389 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.21 5.78 -31.75 2 2 1 25 230.397 1 ↓
Hi High (pH 8-9.5) 2.21 4.12 -3.15 1 2 0 23 229.389 1 ↓

Parameters Provided:

ring.id = 445216
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 = 445216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445216&filter.purchasability=annotated

Embed Link to Results