UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-(thiomorpholinomethyl)cyclohexanone (2S,4R)-4-methyl-2-(thiomorpholi…

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) 1.69 8.15 -40.37 1 2 1 22 228.381 2 ↓
Mid Mid (pH 6-8) 1.69 6.27 -5.1 0 2 0 20 227.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-(thiomorpholinomethyl)cyclohexanone (2S,4S)-4-methyl-2-(thiomorpholi…

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) 1.69 7.92 -41.6 1 2 1 22 228.381 2 ↓
Mid Mid (pH 6-8) 1.69 6.02 -6.96 0 2 0 20 227.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-(thiomorpholinomethyl)cyclohexanone (2R,4R)-4-methyl-2-(thiomorpholi…

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) 1.69 8.07 -35.19 1 2 1 22 228.381 2 ↓
Mid Mid (pH 6-8) 1.69 6.45 -5.62 0 2 0 20 227.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-(thiomorpholinomethyl)cyclohexanone (2R,4S)-4-methyl-2-(thiomorpholi…

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) 1.69 8.3 -35.69 1 2 1 22 228.381 2 ↓
Mid Mid (pH 6-8) 1.69 6.67 -5.66 0 2 0 20 227.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-(thiomorpholinomethyl)cyclohexanone (2S,4R)-4-ethyl-2-(thiomorpholin…

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) 2.37 8.78 -40.88 1 2 1 22 242.408 3 ↓
Mid Mid (pH 6-8) 2.37 6.91 -5.05 0 2 0 20 241.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-(thiomorpholinomethyl)cyclohexanone (2S,4S)-4-ethyl-2-(thiomorpholin…

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) 2.37 8.56 -41.94 1 2 1 22 242.408 3 ↓
Mid Mid (pH 6-8) 2.37 6.66 -6.83 0 2 0 20 241.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-(thiomorpholinomethyl)cyclohexanone (2R,4R)-4-ethyl-2-(thiomorpholin…

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) 2.37 8.56 -41.78 1 2 1 22 242.408 3 ↓
Mid Mid (pH 6-8) 2.37 6.59 -6.52 0 2 0 20 241.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-(thiomorpholinomethyl)cyclohexanone (2R,4S)-4-ethyl-2-(thiomorpholin…

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) 2.37 8.93 -36.02 1 2 1 22 242.408 3 ↓
Mid Mid (pH 6-8) 2.37 7.31 -5.59 0 2 0 20 241.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-propyl-2-(thiomorpholinomethyl)cyclohexanone (2S,4R)-4-propyl-2-(thiomorpholi…

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) 2.93 9.53 -41.19 1 2 1 22 256.435 4 ↓
Mid Mid (pH 6-8) 2.93 7.67 -5.09 0 2 0 20 255.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-propyl-2-(thiomorpholinomethyl)cyclohexanone (2S,4S)-4-propyl-2-(thiomorpholi…

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) 2.93 9.31 -42.27 1 2 1 22 256.435 4 ↓
Mid Mid (pH 6-8) 2.93 7.35 -6.58 0 2 0 20 255.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-propyl-2-(thiomorpholinomethyl)cyclohexanone (2R,4R)-4-propyl-2-(thiomorpholi…

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) 2.93 9.32 -42.21 1 2 1 22 256.435 4 ↓
Mid Mid (pH 6-8) 2.93 7.35 -6.57 0 2 0 20 255.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-propyl-2-(thiomorpholinomethyl)cyclohexanone (2R,4S)-4-propyl-2-(thiomorpholi…

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) 2.93 9.7 -36.19 1 2 1 22 256.435 4 ↓
Mid Mid (pH 6-8) 2.93 8.07 -5.63 0 2 0 20 255.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-(thiomorpholinomethyl)cyclohexanone (2S,4R)-4-tert-butyl-2-(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) 3.02 9.7 -36.73 1 2 1 22 270.462 3 ↓
Mid Mid (pH 6-8) 3.02 8.07 -5.45 0 2 0 20 269.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-(thiomorpholinomethyl)cyclohexanone (2S,4S)-4-tert-butyl-2-(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) 3.02 9.32 -42.67 1 2 1 22 270.462 3 ↓
Mid Mid (pH 6-8) 3.02 7.42 -6.72 0 2 0 20 269.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-(thiomorpholinomethyl)cyclohexanone (2R,4R)-4-tert-butyl-2-(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) 3.02 9.33 -42.6 1 2 1 22 270.462 3 ↓
Mid Mid (pH 6-8) 3.02 7.36 -6.4 0 2 0 20 269.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-(thiomorpholinomethyl)cyclohexanone (2R,4S)-4-tert-butyl-2-(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) 3.02 9.69 -36.76 1 2 1 22 270.462 3 ↓
Mid Mid (pH 6-8) 3.02 8.07 -5.45 0 2 0 20 269.454 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3R)-3-methylthiomorpholin-4-yl]methyl]cyclohexanone (2S)-2-[[(3R)-3-methylthiomorpho…

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) 2.01 7.51 -36.62 1 2 1 22 228.381 2 ↓
Mid Mid (pH 6-8) 2.01 6.5 -5.66 0 2 0 20 227.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanone (2S)-2-[[(3S)-3-methylthiomorpho…

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) 2.01 8.14 -33.54 1 2 1 22 228.381 2 ↓
Mid Mid (pH 6-8) 2.01 6.57 -5.51 0 2 0 20 227.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[(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) 2.02 8.75 -33.95 1 2 1 22 242.408 2 ↓
Mid Mid (pH 6-8) 2.02 7.19 -5.32 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[(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) 2.02 8.36 -38.57 1 2 1 22 242.408 2 ↓
Mid Mid (pH 6-8) 2.02 6.47 -6.62 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[(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) 2.02 8 -36.48 1 2 1 22 242.408 2 ↓
Mid Mid (pH 6-8) 2.02 6.91 -5.28 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[(3S)-3-methylthiomorpholin-4-yl]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[(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) 2.02 8.23 -36.91 1 2 1 22 242.408 2 ↓
Mid Mid (pH 6-8) 2.02 7.14 -5.28 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.41 8.9 -39.62 1 2 1 22 242.408 2 ↓
Mid Mid (pH 6-8) 2.41 7.47 -5.91 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.41 9.1 -34.44 1 2 1 22 242.408 2 ↓
Mid Mid (pH 6-8) 2.41 7.87 -5.32 0 2 0 20 241.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.41 8.95 -38.55 1 2 1 22 242.408 2 ↓
Mid Mid (pH 6-8) 2.41 7.93 -4.95 0 2 0 20 241.4 2 ↓

Parameters Provided:

ring.id = 115737
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 = 115737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=115737&filter.purchasability=annotated

Embed Link to Results