UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12009083
12009083

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Popular Name: N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(4-phenyl-5-thioxo-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide N-[1-(4-fluorophenyl)ethyl]-N-me…

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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) 3.86 -0.13 -15.3 0 4 0 38 419.572 6 ↓

Analogs

12009079
12009079

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Popular Name: N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(4-phenyl-5-thioxo-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide N-[1-(4-fluorophenyl)ethyl]-N-me…

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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) 3.86 0.7 -14.61 0 4 0 38 419.572 6 ↓

Analogs

12009365
12009365

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Popular Name: 2-[[4-(4-chlorophenyl)-5-thioxo-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methyl-propy 2-[[4-(4-chlorophenyl)-5-thioxo-…

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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) 5.04 -1.42 -12.62 1 4 0 47 468.044 7 ↓

Analogs

12009361
12009361

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Popular Name: 2-[[4-(4-chlorophenyl)-5-thioxo-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-fluorophenyl)-2-methyl-propy 2-[[4-(4-chlorophenyl)-5-thioxo-…

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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) 5.04 -1.42 -12.63 1 4 0 47 468.044 7 ↓

Analogs

12009497
12009497
22149578
22149578
22149583
22149583

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Popular Name: 2-[[4-(4-chlorophenyl)-5-thioxo-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methyl 2-[[4-(4-chlorophenyl)-5-thioxo-…

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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) 4.53 -0.28 -13.7 0 4 0 38 454.017 6 ↓

Analogs

22149578
22149578
22149583
22149583
12009495
12009495

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Popular Name: 2-[[4-(4-chlorophenyl)-5-thioxo-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methyl 2-[[4-(4-chlorophenyl)-5-thioxo-…

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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) 4.53 0.56 -13 0 4 0 38 454.017 6 ↓

Analogs

20895996
20895996
16766682
16766682
6543349
6543349
6543350
6543350
6543370
6543370

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Popular Name: (2R)-N-benzyl-2-[[4-(4-chlorophenyl)-5-thioxo-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (2R)-N-benzyl-2-[[4-(4-chlorophe…

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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) 3.93 9.93 -12.06 1 4 0 47 422 6 ↓

Analogs

16766682
16766682
6543349
6543349
6543350
6543350
6543370
6543370

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Popular Name: (2S)-N-benzyl-2-[[4-(4-chlorophenyl)-5-thioxo-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (2S)-N-benzyl-2-[[4-(4-chlorophe…

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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) 3.93 9.92 -12.09 1 4 0 47 422 6 ↓

Analogs

6543663
6543663
6543666
6543666

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Popular Name: 2-[[4-(4-chlorophenyl)-5-thioxo-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methyl- 2-[[4-(4-chlorophenyl)-5-thioxo-…

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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) 3.95 11.84 -12.45 0 4 0 38 439.99 6 ↓

Parameters Provided:

ring.id = 73669
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 = 73669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=73669&filter.purchasability=annotated

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