UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-piperazine 1-[2-(4-chlorophenyl)sulfanyleth…

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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) 2.97 7.77 -36.92 1 2 1 8 271.837 4 ↓
Mid Mid (pH 6-8) 2.97 7.64 -40.37 1 2 1 8 271.837 4 ↓
Mid Mid (pH 6-8) 2.97 5.3 -2.66 0 2 0 6 270.829 4 ↓

Analogs

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Popular Name: 4-[2-(4-chlorophenyl)sulfanylethyl]-N,N-diethyl-piperazine-1-sulfonamide 4-[2-(4-chlorophenyl)sulfanyleth…

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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 6.39 -9.42 0 5 0 44 391.99 8 ↓
Lo Low (pH 4.5-6) 3.10 8.59 -52.83 1 5 1 45 392.998 8 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine (2S,6R)-2,6-dimethyl-1-(2-phenyl…

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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 5.72 -42.01 2 2 1 20 251.419 4 ↓
Hi High (pH 8-9.5) 2.36 4.38 -2.92 1 2 0 15 250.411 4 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine (2S,6S)-2,6-dimethyl-1-(2-phenyl…

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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 5.92 -40.68 2 2 1 20 251.419 4 ↓
Hi High (pH 8-9.5) 2.36 4.74 -2.86 1 2 0 15 250.411 4 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine (2R,6R)-2,6-dimethyl-1-(2-phenyl…

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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 5.91 -40.61 2 2 1 20 251.419 4 ↓
Hi High (pH 8-9.5) 2.36 4.75 -2.88 1 2 0 15 250.411 4 ↓

Analogs

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Popular Name: (2S,6R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2S,6R)-1-[2-(2,5-dichlorophenyl…

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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 6.7 -41.43 2 2 1 20 320.309 4 ↓
Hi High (pH 8-9.5) 3.64 5.36 -2.52 1 2 0 15 319.301 4 ↓

Analogs

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Popular Name: (2S,6S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2S,6S)-1-[2-(2,5-dichlorophenyl…

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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 6.9 -40.29 2 2 1 20 320.309 4 ↓
Hi High (pH 8-9.5) 3.64 5.72 -2.48 1 2 0 15 319.301 4 ↓

Analogs

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Popular Name: (2R,6R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2R,6R)-1-[2-(2,5-dichlorophenyl…

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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 6.89 -40.31 2 2 1 20 320.309 4 ↓
Hi High (pH 8-9.5) 3.64 5.55 -2.36 1 2 0 15 319.301 4 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-[2-(p-tolylsulfanyl)ethyl]piperazine (2S,6R)-2,6-dimethyl-1-[2-(p-tol…

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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 6.41 -41.98 2 2 1 20 265.446 4 ↓
Hi High (pH 8-9.5) 2.81 5.06 -2.85 1 2 0 15 264.438 4 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-[2-(p-tolylsulfanyl)ethyl]piperazine (2S,6S)-2,6-dimethyl-1-[2-(p-tol…

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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 6.59 -40.52 2 2 1 20 265.446 4 ↓
Hi High (pH 8-9.5) 2.81 5.42 -2.85 1 2 0 15 264.438 4 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-1-[2-(p-tolylsulfanyl)ethyl]piperazine (2R,6R)-2,6-dimethyl-1-[2-(p-tol…

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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 6.59 -40.67 2 2 1 20 265.446 4 ↓
Hi High (pH 8-9.5) 2.81 5.42 -2.86 1 2 0 15 264.438 4 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine (2S,6R)-2,6-dimethyl-1-[2-[3-(tr…

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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) 3.23 6.73 -45.57 2 2 1 20 319.416 5 ↓
Hi High (pH 8-9.5) 3.23 5.39 -3.23 1 2 0 15 318.408 5 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine (2S,6S)-2,6-dimethyl-1-[2-[3-(tr…

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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) 3.23 6.92 -43.14 2 2 1 20 319.416 5 ↓
Hi High (pH 8-9.5) 3.23 5.58 -3.32 1 2 0 15 318.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperazine (2R,6R)-2,6-dimethyl-1-[2-[3-(tr…

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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) 3.23 6.92 -43.13 2 2 1 20 319.416 5 ↓
Hi High (pH 8-9.5) 3.23 5.76 -3.5 1 2 0 15 318.408 5 ↓

Analogs

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Popular Name: (2S,6R)-1-[2-(2-fluorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2S,6R)-1-[2-(2-fluorophenyl)sul…

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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) 2.47 5.77 -45.7 2 2 1 20 269.409 4 ↓
Hi High (pH 8-9.5) 2.47 4.43 -4.57 1 2 0 15 268.401 4 ↓

Analogs

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Popular Name: (2S,6S)-1-[2-(2-fluorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2S,6S)-1-[2-(2-fluorophenyl)sul…

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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) 2.47 5.96 -43.46 2 2 1 20 269.409 4 ↓
Hi High (pH 8-9.5) 2.47 4.62 -4.6 1 2 0 15 268.401 4 ↓

Analogs

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Popular Name: (2R,6R)-1-[2-(2-fluorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2R,6R)-1-[2-(2-fluorophenyl)sul…

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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) 2.47 5.96 -43.45 2 2 1 20 269.409 4 ↓
Hi High (pH 8-9.5) 2.47 4.8 -4.81 1 2 0 15 268.401 4 ↓

Analogs

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Popular Name: (2S,6R)-1-[2-(4-fluorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2S,6R)-1-[2-(4-fluorophenyl)sul…

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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) 2.52 5.79 -43.1 2 2 1 20 269.409 4 ↓
Hi High (pH 8-9.5) 2.52 4.45 -2.61 1 2 0 15 268.401 4 ↓

Analogs

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Popular Name: (2S,6S)-1-[2-(4-fluorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2S,6S)-1-[2-(4-fluorophenyl)sul…

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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) 2.52 5.99 -41.51 2 2 1 20 269.409 4 ↓
Hi High (pH 8-9.5) 2.52 4.81 -2.68 1 2 0 15 268.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-[2-(4-fluorophenyl)sulfanylethyl]-2,6-dimethyl-piperazine (2R,6R)-1-[2-(4-fluorophenyl)sul…

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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) 2.52 5.98 -41.4 2 2 1 20 269.409 4 ↓
Hi High (pH 8-9.5) 2.52 4.82 -2.72 1 2 0 15 268.401 4 ↓

Analogs

7443070
7443070

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Popular Name: 1-[2-(2-fluorophenyl)sulfanylethyl]-4-isopropyl-piperazine 1-[2-(2-fluorophenyl)sulfanyleth…

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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) 3.08 8.37 -36.2 1 2 1 8 283.436 5 ↓
Hi High (pH 8-9.5) 3.08 6.16 -4.86 0 2 0 6 282.428 5 ↓

Analogs

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Popular Name: N-methyl-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide N-methyl-4-(2-phenylsulfanylethy…

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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) 2.50 5.1 -10.38 1 4 0 36 279.409 4 ↓
Mid Mid (pH 6-8) 2.50 7.33 -50.48 2 4 1 37 280.417 4 ↓

Analogs

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Popular Name: N-ethyl-4-(2-phenylsulfanylethyl)piperazine-1-carboxamide N-ethyl-4-(2-phenylsulfanylethyl…

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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 5.95 -9.92 1 4 0 36 293.436 5 ↓
Mid Mid (pH 6-8) 2.87 8.17 -50.06 2 4 1 37 294.444 5 ↓

Parameters Provided:

ring.id = 22324
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 = 22324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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