UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.59 4.7 -16.49 1 5 0 73 345.534 8 ↓
Mid Mid (pH 6-8) 1.59 6.44 -54.46 2 5 1 74 346.542 8 ↓

Analogs

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Popular Name: [1-[(3R)-3-methylthiomorpholin-4-yl]cyclopentyl]methanamine [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) 1.33 3.41 -43.79 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 1.33 5.25 -113.04 4 2 2 32 216.394 2 ↓

Analogs

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Popular Name: [1-[(3S)-3-methylthiomorpholin-4-yl]cyclopentyl]methanamine [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) 1.33 3 -45.27 3 2 1 31 215.386 2 ↓
Mid Mid (pH 6-8) 1.33 4.69 -118.65 4 2 2 32 216.394 2 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 5.66 -6.95 0 2 0 27 210.346 1 ↓
Mid Mid (pH 6-8) 2.11 7.06 -35.3 1 2 1 28 211.354 1 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 4.82 -7.26 0 2 0 27 210.346 1 ↓
Mid Mid (pH 6-8) 2.11 6.72 -38.6 1 2 1 28 211.354 1 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 4.39 -28.95 2 2 1 25 202.343 1 ↓
Hi High (pH 8-9.5) 1.31 2.62 -3.17 1 2 0 23 201.335 1 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 4.73 -29.57 2 2 1 25 202.343 1 ↓
Hi High (pH 8-9.5) 1.31 2.64 -2.61 1 2 0 23 201.335 1 ↓

Analogs

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

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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) 0.82 3.44 -1.36 2 2 0 29 200.351 1 ↓
Mid Mid (pH 6-8) 0.82 3.79 -41.28 3 2 1 31 201.359 1 ↓
Mid Mid (pH 6-8) 0.82 4.95 -29.22 3 2 1 30 201.359 1 ↓

Analogs

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

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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) 0.82 3.61 -1.56 2 2 0 29 200.351 1 ↓
Mid Mid (pH 6-8) 0.82 4.07 -60.5 3 2 0 31 201.359 1 ↓
Mid Mid (pH 6-8) 0.82 5.04 -28.36 3 2 1 30 201.359 1 ↓

Analogs

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Popular Name: [1-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]cyclopentyl]methanamine [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) 1.73 3.96 -47.67 3 2 1 31 229.413 2 ↓
Mid Mid (pH 6-8) 1.73 5.88 -123.43 4 2 2 32 230.421 2 ↓

Analogs

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Popular Name: [1-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]cyclopentyl]methanamine [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) 1.73 4.42 -47.27 3 2 1 31 229.413 2 ↓
Mid Mid (pH 6-8) 1.73 5.97 -120.82 4 2 2 32 230.421 2 ↓

Analogs

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Popular Name: [1-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]cyclopentyl]methanamine [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) 1.73 4.58 -46.53 3 2 1 31 229.413 2 ↓
Mid Mid (pH 6-8) 1.73 6.08 -114.9 4 2 2 32 230.421 2 ↓

Analogs

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

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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 5.61 -30.51 2 2 1 25 216.37 1 ↓
Hi High (pH 8-9.5) 1.70 3.65 -3.53 1 2 0 23 215.362 1 ↓

Analogs

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

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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 5.77 -30.14 2 2 1 25 216.37 1 ↓
Hi High (pH 8-9.5) 1.70 4.28 -2.97 1 2 0 23 215.362 1 ↓

Analogs

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

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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 5.52 -30.34 2 2 1 25 216.37 1 ↓
Hi High (pH 8-9.5) 1.70 4.14 -2.85 1 2 0 23 215.362 1 ↓

Analogs

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

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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) 1.21 5.92 -31.24 3 2 1 30 215.386 1 ↓
Mid Mid (pH 6-8) 1.21 4.65 -41.75 3 2 1 31 215.386 1 ↓
Mid Mid (pH 6-8) 1.21 4.31 -1.45 2 2 0 29 214.378 1 ↓

Analogs

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

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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) 1.21 5.97 -30.53 3 2 1 30 215.386 1 ↓
Mid Mid (pH 6-8) 1.21 5.12 -42.51 3 2 1 31 215.386 1 ↓
Mid Mid (pH 6-8) 1.21 4.8 -1.28 2 2 0 29 214.378 1 ↓

Analogs

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

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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) 1.21 6.16 -30.54 3 2 1 30 215.386 1 ↓
Mid Mid (pH 6-8) 1.21 5.13 -1.24 2 2 0 29 214.378 1 ↓
Mid Mid (pH 6-8) 1.21 5.3 -41.36 3 2 1 31 215.386 1 ↓

Analogs

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Popular Name: 3-(methanesulfonamido)-N-[(1-thiomorpholinocyclopentyl)methyl]propanamide 3-(methanesulfonamido)-N-[(1-thi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 2.65 -51.95 3 6 1 80 350.53 7 ↓
Mid Mid (pH 6-8) 0.74 0.81 -14.95 2 6 0 79 349.522 7 ↓

Parameters Provided:

ring.id = 69901
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 = 69901 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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