UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-bromo-4-(3,5-difluorophenyl)sulfonyloxy-benzaldehyde 3-bromo-4-(3,5-difluorophenyl)su…

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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) 3.69 -1.35 -10.93 0 4 0 60 377.162 4 ↓

Analogs

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Popular Name: 4-(3,5-difluorophenyl)sulfonyloxy-3-methoxy-benzonitrile 4-(3,5-difluorophenyl)sulfonylox…

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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) 2.70 0.53 -10.07 0 5 0 76 325.292 4 ↓

Analogs

10493317
10493317

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Popular Name: 1-(3,5-difluorophenyl)sulfonyloxy-2,4-dimethyl-benzene 1-(3,5-difluorophenyl)sulfonylox…

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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) 3.98 -0.43 -7.92 0 3 0 43 298.31 3 ↓

Analogs

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Popular Name: 3-bromo-4-(3,5-difluorophenyl)sulfonyloxy-5-ethoxy-benzonitrile 3-bromo-4-(3,5-difluorophenyl)su…

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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) 3.81 -0.05 -10 0 5 0 76 418.215 5 ↓

Analogs

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Popular Name: 2-(3,5-difluorophenyl)sulfonyloxy-5-ethoxy-benzaldehyde 2-(3,5-difluorophenyl)sulfonylox…

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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) 3.31 5.22 -9.02 0 5 0 70 342.319 6 ↓

Analogs

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Popular Name: 1-(2-bromophenoxy)sulfonyl-3,5-difluoro-benzene 1-(2-bromophenoxy)sulfonyl-3,5-d…

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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) 3.92 -1.77 -10.01 0 3 0 43 349.152 3 ↓

Analogs

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Popular Name: 1,3-difluoro-5-(4-isopropylphenoxy)sulfonyl-benzene 1,3-difluoro-5-(4-isopropylpheno…

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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) 4.67 7.51 -7.21 0 3 0 43 312.337 4 ↓

Analogs

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Popular Name: 1,3-dichloro-5-(3,5-difluorophenyl)sulfonyloxy-benzene 1,3-dichloro-5-(3,5-difluorophen…

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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) 4.44 -1.53 -5.8 0 3 0 43 339.146 3 ↓

Analogs

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Popular Name: 2-[4-(3,5-difluorophenyl)sulfonyloxyphenyl]acetonitrile 2-[4-(3,5-difluorophenyl)sulfony…

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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) 3.12 0.32 -14.82 0 4 0 67 309.293 4 ↓

Analogs

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Popular Name: 1,3-difluoro-5-(3-isopropylphenoxy)sulfonyl-benzene 1,3-difluoro-5-(3-isopropylpheno…

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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) 4.65 -0.44 -7.29 0 3 0 43 312.337 4 ↓

Analogs

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Popular Name: 2-bromo-1-(3,5-difluorophenyl)sulfonyloxy-4-methyl-benzene 2-bromo-1-(3,5-difluorophenyl)su…

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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) 4.34 -1.59 -7.66 0 3 0 43 363.179 3 ↓

Analogs

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Popular Name: [3-[(3E)-3-(diaminomethylenehydrazono)propoxy]-5-methyl-phenyl] [3-[(3E)-3-(diaminomethylenehydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 6 0.43 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 6 0.43 Binding ≤ 10μM

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) 2.60 6.7 -16.78 4 8 0 129 390.465 8 ↓

Analogs

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Popular Name: [3-[(3E)-3-(diaminomethylenehydrazono)propoxy]-5-methyl-phenyl] [3-[(3E)-3-(diaminomethylenehydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 11 0.40 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 11 0.40 Binding ≤ 10μM

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) 2.19 6.1 -20.2 4 9 0 139 406.464 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(3E)-3-(diaminomethylenehydrazono)propoxy]-5-methyl-phenyl] [3-[(3E)-3-(diaminomethylenehydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 9.4 0.40 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 9.4 0.40 Binding ≤ 10μM

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) 3.44 7.1 -18.11 4 8 0 129 445.328 8 ↓

Analogs

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Popular Name: [3-[(2E)-2-(diaminomethylenehydrazono)ethoxy]-5-methyl-phenyl] [3-[(2E)-2-(diaminomethylenehydr…

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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) 1.92 5.34 -19.43 4 9 0 139 392.437 8 ↓
Hi High (pH 8-9.5) 1.92 5.29 -55.31 3 9 -1 136 391.429 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(3E)-3-(diaminomethylenehydrazono)propoxy]-5-methyl-phenyl] [3-[(3E)-3-(diaminomethylenehydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THRB-8-E Prothrombin (cluster #8 Of 8), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THRB_HUMAN P00734 Thrombin, Human 20 0.36 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 20 0.36 Binding ≤ 10μM

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) 1.44 4.62 -19.97 4 10 0 164 454.53 9 ↓

Analogs

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Popular Name: 4-(p-tolylsulfonyloxy)benzoic 4-(p-tolylsulfonyloxy)benzoic

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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) 3.26 -2.8 -47.83 0 5 -1 84 291.304 4 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)sulfonyloxybenzoic 4-(4-fluorophenyl)sulfonyloxyben…

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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) 2.98 -2.38 -46.48 0 5 -1 84 295.267 4 ↓

Analogs

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Popular Name: (3,5-dimethoxyphenyl) (3,5-dimethoxyphenyl)

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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) 2.15 2.42 -21.98 1 8 0 100 381.406 7 ↓

Analogs

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Popular Name: (3,5-dimethoxyphenyl) (3,5-dimethoxyphenyl)

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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) 3.89 5.77 -10.48 0 8 0 108 387.797 6 ↓

Analogs

25873913
25873913

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Popular Name: [4-(cyanomethyl)phenyl] [4-(cyanomethyl)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) 3.81 8.3 -17.11 0 7 0 113 366.782 5 ↓

Analogs

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Popular Name: (4-cyano-2-ethoxy-phenyl) (4-cyano-2-ethoxy-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) 2.02 4.87 -23.05 1 8 0 115 390.417 7 ↓

Analogs

25873913
25873913

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Popular Name: (3-nitrophenyl) (3-nitrophenyl)

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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) 3.78 7.8 -12.08 0 9 0 135 372.742 5 ↓

Analogs

3416056
3416056
3416127
3416127

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Popular Name: [2-(diallylamino)-2-oxo-ethyl] [2-(diallylamino)-2-oxo-ethyl]

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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) 4.57 12.08 -21.35 0 7 0 90 443.521 11 ↓

Analogs

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Popular Name: (4-chlorophenyl) (4-chlorophenyl)

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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) 5.13 -3.92 -7.55 0 3 0 43 426.513 3 ↓

Analogs

3170105
3170105

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Popular Name: (2,6-dichlorophenyl) (2,6-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) 5.36 -1.58 -13.01 0 3 0 43 345.247 3 ↓

Analogs

13073811
13073811
28580298
28580298

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Popular Name: 3-p-Tolyloxysulfonyl-benzoic acid 3-p-Tolyloxysulfonyl-benzoic acid

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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) 3.24 -2.81 -50.97 0 5 -1 84 291.304 4 ↓

Analogs

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Popular Name: (4-hexoxyphenyl) (4-hexoxyphenyl)

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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) 6.95 -3.31 -8.65 0 4 0 53 492.229 9 ↓

Analogs

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Popular Name: [4-(3-methoxypropylcarbamoyl)phenyl] [4-(3-methoxypropylcarbamoyl)phe…

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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) 2.29 5.11 -17.41 1 9 0 128 394.405 9 ↓

Analogs

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Popular Name: [4-(dimethylcarbamoyl)phenyl] [4-(dimethylcarbamoyl)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) 1.80 6.04 -16.54 0 8 0 110 350.352 5 ↓

Analogs

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Popular Name: [4-(hexylcarbamoyl)phenyl] [4-(hexylcarbamoyl)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) 4.48 8.39 -16.55 1 8 0 118 406.46 10 ↓

Analogs

36624854
36624854

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Popular Name: [4-(diethylcarbamoyl)phenyl] [4-(diethylcarbamoyl)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) 2.56 7.91 -15.64 0 8 0 110 378.406 7 ↓

Analogs

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Popular Name: [4-(dipropylcarbamoyl)phenyl] [4-(dipropylcarbamoyl)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) 3.56 9.34 -15.15 0 8 0 110 406.46 9 ↓

Analogs

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Popular Name: [4-(2,2,2-trifluoroethylcarbamoyl)phenyl] [4-(2,2,2-trifluoroethylcarbamoy…

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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) 2.96 5.74 -16.34 1 8 0 118 404.322 7 ↓

Analogs

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Popular Name: (2-chlorophenyl) (2-chlorophenyl)

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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) 4.73 7.95 -12.27 0 3 0 43 310.802 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorophenyl) (2-chlorophenyl)

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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) 5.24 8.32 -12.29 0 3 0 43 324.829 4 ↓

Analogs

32602257
32602257

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Popular Name: (2,4,6-tribromophenyl) (2,4,6-tribromophenyl)

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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) 6.01 8.12 -8.26 0 3 0 43 499.018 3 ↓

Analogs

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Popular Name: (2-fluorophenyl) (2-fluorophenyl)

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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) 2.62 3.73 -20.34 0 5 0 78 409.254 4 ↓

Analogs

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Popular Name: p-tolyl p-tolyl

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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) 2.96 4.41 -20.1 0 5 0 78 405.291 4 ↓

Analogs

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Popular Name: o-tolyl o-tolyl

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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) 2.91 4.43 -20.84 0 5 0 78 405.291 4 ↓

Analogs

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Popular Name: phenyl 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) 2.51 3.33 -17.86 0 5 0 78 391.264 4 ↓

Analogs

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Popular Name: (3-fluorophenyl) (3-fluorophenyl)

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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) 2.65 3.39 -17.35 0 5 0 78 409.254 4 ↓

Analogs

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Popular Name: (2,5-dimethylphenyl) (2,5-dimethylphenyl)

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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) 3.33 4.94 -20.51 0 5 0 78 419.318 4 ↓

Analogs

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Popular Name: (3,5-dimethylphenyl) (3,5-dimethylphenyl)

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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) 3.33 4.91 -18.81 0 5 0 78 419.318 4 ↓

Analogs

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Popular Name: (2,3-dimethylphenyl) (2,3-dimethylphenyl)

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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) 3.31 4.95 -20.87 0 5 0 78 419.318 4 ↓

Analogs

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Popular Name: (4-iodophenyl) (4-iodophenyl)

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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) 2.86 4.1 -14.7 0 5 0 78 438.264 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.12 8.03 -13.91 0 8 0 116 430.232 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.06 7.76 -17.14 0 6 0 87 427.272 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.52 8.66 -10.62 0 8 0 116 444.259 7 ↓

Analogs

13012126
13012126

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Popular Name: (2-sec-butylphenyl) (2-sec-butylphenyl)

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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) 3.44 7.01 -22.88 0 9 0 127 442.515 8 ↓

Parameters Provided:

ring.id = 9411
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 = 9411 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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