UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-5-methoxy-6-methylsulfanyl-isoindoline (1E)-2-(benzenesulfonyl)-1-benzy…

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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) 4.91 10.43 -12.2 0 4 0 47 423.559 5 ↓

Analogs

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Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-5,6-dimethoxy-isoindoline (1E)-2-(benzenesulfonyl)-1-benzy…

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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) 4.14 9.32 -12.94 0 5 0 56 407.491 5 ↓

Analogs

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Popular Name: (3E)-2-(benzenesulfonyl)-3-benzylidene-6-methoxy-isoindolin-5-ol (3E)-2-(benzenesulfonyl)-3-benzy…

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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) 3.83 7.42 -13.11 1 5 0 67 393.464 4 ↓
Hi High (pH 8-9.5) 3.83 8.33 -54.14 0 5 -1 70 392.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-2-(benzenesulfonyl)-3-benzylidene-6-methylsulfanyl-isoindolin-5-ol (3E)-2-(benzenesulfonyl)-3-benzy…

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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) 4.63 8.46 -12.31 1 4 0 58 409.532 4 ↓
Hi High (pH 8-9.5) 4.63 9.23 -51.28 0 4 -1 60 408.524 4 ↓

Analogs

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Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-5,6-bis(methylsulfanyl)isoindoline (1E)-2-(benzenesulfonyl)-1-benzy…

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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) 5.28 12.03 -11.76 0 3 0 37 439.627 5 ↓

Analogs

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Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-isoindoline-5,6-diol (1E)-2-(benzenesulfonyl)-1-benzy…

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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) 3.52 5.34 -12.85 2 5 0 78 379.437 3 ↓
Hi High (pH 8-9.5) 3.52 6.25 -50.83 1 5 -1 81 378.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-2-(benzenesulfonyl)-3-benzylidene-6-ethoxy-isoindolin-5-ol (3E)-2-(benzenesulfonyl)-3-benzy…

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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) 4.20 8.33 -12.88 1 5 0 67 407.491 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-5-ethoxy-6-methylsulfanyl-isoindoline (1E)-2-(benzenesulfonyl)-1-benzy…

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) 5.28 11.36 -12.04 0 4 0 47 437.586 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-5-ethoxy-6-methoxy-isoindoline (1E)-2-(benzenesulfonyl)-1-benzy…

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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) 4.51 10.24 -12.71 0 5 0 56 421.518 6 ↓

Analogs

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Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-5-ethoxy-6-isopropylsulfonyl-isoindoline (1E)-2-(benzenesulfonyl)-1-benzy…

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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) 4.90 10.06 -17.75 0 6 0 81 497.638 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-2-(benzenesulfonyl)-3-benzylidene-6-isopropylsulfonyl-isoindolin-5-ol (3E)-2-(benzenesulfonyl)-3-benzy…

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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) 4.25 7.13 -14.5 1 6 0 92 469.584 5 ↓
Mid Mid (pH 6-8) 4.25 7.96 -49.3 0 6 -1 95 468.576 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-5-isopropylsulfonyl-6-methylsulfanyl-isoindoline (1E)-2-(benzenesulfonyl)-1-benzy…

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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) 4.90 10.05 -16.71 0 5 0 72 499.679 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-2-(benzenesulfonyl)-1-benzylidene-5-isopropylsulfonyl-6-methoxy-isoindoline (1E)-2-(benzenesulfonyl)-1-benzy…

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) 4.52 8.97 -17.14 0 6 0 81 483.611 6 ↓

Parameters Provided:

ring.id = 607342
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 = 607342 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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