UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3,3-dioxo-6-phenyl-7-thioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]oct-8-yl)-N,N-dimethyl-acetamide 2-(3,3-dioxo-6-phenyl-7-thioxo-3…

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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) 0.48 -4.99 -31.5 0 6 0 60 353.469 3 ↓

Analogs

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Popular Name: 2-(3,3-dioxo-6-phenyl-7-thioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]oct-8-yl)-N,N-dimethyl-acetamide 2-(3,3-dioxo-6-phenyl-7-thioxo-3…

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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) 0.48 -5.32 -26.78 0 6 0 60 353.469 3 ↓

Analogs

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Popular Name: 2-(3,3-dioxo-6-phenyl-7-thioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]oct-8-yl)-N,N-dimethyl-acetamide 2-(3,3-dioxo-6-phenyl-7-thioxo-3…

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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) 0.48 -5.36 -24.59 0 6 0 60 353.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,3-dioxo-6-phenyl-7-thioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]oct-8-yl)-N,N-dimethyl-acetamide 2-(3,3-dioxo-6-phenyl-7-thioxo-3…

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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) 0.48 -4.99 -27.89 0 6 0 60 353.469 3 ↓

Analogs

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Popular Name: (4S,5S)-1-(2-chlorophenyl)-5-hydroxy-4-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]imidazolidine-2-thione (4S,5S)-1-(2-chlorophenyl)-5-hyd…

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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) -0.30 -5.16 -16.93 6 7 0 116 348.808 5 ↓

Analogs

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Popular Name: (4R,5R)-1-(2-chlorophenyl)-5-hydroxy-4-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]imidazolidine-2-thione (4R,5R)-1-(2-chlorophenyl)-5-hyd…

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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) -0.30 -4.8 -18.11 6 7 0 116 348.808 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-1-(2-chlorophenyl)-5-hydroxy-4-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]imidazolidine-2-thione (4R,5S)-1-(2-chlorophenyl)-5-hyd…

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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) -0.30 -3.81 -19.37 6 7 0 116 348.808 5 ↓

Analogs

539331
539331
539332
539332
539333
539333

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Popular Name: (3aR,6aS)-4-phenyl-2-thioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (3aR,6aS)-4-phenyl-2-thioxo-3,3a…

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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) 1.34 2.02 -11.98 3 5 0 56 234.284 1 ↓

Analogs

539332
539332
539333
539333
539330
539330

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Popular Name: (3aR,6aR)-4-phenyl-2-thioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (3aR,6aR)-4-phenyl-2-thioxo-3,3a…

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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) 1.34 2.61 -21.9 3 5 0 56 234.284 1 ↓

Analogs

539333
539333
539330
539330
539331
539331

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Popular Name: (3aS,6aS)-4-phenyl-2-thioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (3aS,6aS)-4-phenyl-2-thioxo-3,3a…

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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) 1.34 2.44 -22.32 3 5 0 56 234.284 1 ↓

Analogs

539330
539330
539331
539331

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Popular Name: (3aS,6aR)-4-phenyl-2-thioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (3aS,6aR)-4-phenyl-2-thioxo-3,3a…

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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) 1.34 2.09 -11.83 3 5 0 56 234.284 1 ↓

Analogs

540025
540025
540026
540026
540027
540027

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Popular Name: (4R,5S)-4,5-dihydroxy-1-(p-tolyl)imidazolidine-2-thione (4R,5S)-4,5-dihydroxy-1-(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) 1.23 0.05 -18.69 3 4 0 56 224.285 1 ↓

Analogs

540026
540026
540027
540027
540024
540024

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Popular Name: (4S,5S)-4,5-dihydroxy-1-(p-tolyl)imidazolidine-2-thione (4S,5S)-4,5-dihydroxy-1-(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) 1.23 -1.29 -16.72 3 4 0 56 224.285 1 ↓

Analogs

540027
540027
540024
540024
540025
540025

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4,5-dihydroxy-1-(p-tolyl)imidazolidine-2-thione (4R,5R)-4,5-dihydroxy-1-(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) 1.23 -1.29 -16.62 3 4 0 56 224.285 1 ↓

Analogs

540024
540024
540025
540025

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4,5-dihydroxy-1-(p-tolyl)imidazolidine-2-thione (4S,5R)-4,5-dihydroxy-1-(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) 1.23 0.05 -18.77 3 4 0 56 224.285 1 ↓

Analogs

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Popular Name: 2-imidazolidinethione 2-imidazolidinethione

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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) -0.55 0.42 -14.84 2 2 0 24 102.162 0 ↓
Ref Reference (pH 7) 0.19 0.27 -12.6 2 2 0 26 102.162 0 ↓

Analogs

3643076
3643076

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Popular Name: 6-(3-methoxyphenyl)-8-(4-methoxyphenyl)-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thion 6-(3-methoxyphenyl)-8-(4-methoxy…

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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) 3.36 -4.24 -22.63 0 6 0 59 404.513 4 ↓

Analogs

6719021
6719021
6719022
6719022
6719023
6719023
6719024
6719024
39909679
39909679

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Popular Name: 8-(2,5-dimethoxyphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(2,5-dimethoxyphenyl)-3,3-diox…

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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 -3.6 -28.46 0 6 0 59 404.513 4 ↓

Analogs

3643085
3643085
1128150
1128150

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Popular Name: 6-(4-chlorophenyl)-8-(3-methoxyphenyl)-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-chlorophenyl)-8-(3-methoxyp…

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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 -4.4 -21.17 0 5 0 49 408.932 3 ↓

Analogs

4168074
4168074
4168075
4168075
34366932
34366932
34366933
34366933
34366934
34366934

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Popular Name: 6-(4-fluorophenyl)-3,3-dioxo-8-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-fluorophenyl)-3,3-dioxo-8-p…

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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) 3.43 -3.53 -21.51 0 4 0 40 362.451 2 ↓

Analogs

4168075
4168075
34366932
34366932
34366933
34366933
34366934
34366934
34366935
34366935

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Popular Name: 6-(4-fluorophenyl)-3,3-dioxo-8-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-fluorophenyl)-3,3-dioxo-8-p…

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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) 3.43 -3.9 -19.14 0 4 0 40 362.451 2 ↓

Analogs

34366932
34366932
34366933
34366933
34366934
34366934
34366935
34366935
4168074
4168074

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-fluorophenyl)-3,3-dioxo-8-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-fluorophenyl)-3,3-dioxo-8-p…

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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) 3.43 -3.6 -29.32 0 4 0 40 362.451 2 ↓

Analogs

3643087
3643087
1018774
1018774

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Popular Name: 1-(4-fluorophenyl)-3-(4-methylphenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide 1-(4-fluorophenyl)-3-(4-methylph…

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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) 3.88 -3.28 -29.03 0 4 0 40 376.478 2 ↓

Analogs

40175950
40175950
40175951
40175951
40175952
40175952
40175953
40175953
3643088
3643088

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Popular Name: 1-(4-fluorophenyl)-3-(4-methoxyphenyl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide 1-(4-fluorophenyl)-3-(4-methoxyp…

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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) 3.49 -3.59 -29.59 0 5 0 49 392.477 3 ↓

Analogs

4168724
4168724
40166247
40166247
2697120
2697120
2697122
2697122

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Popular Name: 8-ethyl-3,3-dioxo-6-(p-tolyl)-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-ethyl-3,3-dioxo-6-(p-tolyl)-3$…

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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) 2.40 -4.46 -29.04 0 4 0 40 310.444 2 ↓

Analogs

40166247
40166247
4168720
4168720
2697120
2697120

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Popular Name: 8-ethyl-3,3-dioxo-6-(p-tolyl)-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-ethyl-3,3-dioxo-6-(p-tolyl)-3$…

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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) 2.40 -4.86 -19.48 0 4 0 40 310.444 2 ↓

Analogs

40166950
40166950
40166951
40166951
40166952
40166952
40166953
40166953
40167332
40167332

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Popular Name: 6-methyl-3,3-dioxo-8-(p-tolyl)-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-methyl-3,3-dioxo-8-(p-tolyl)-3…

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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 -4.69 -29.34 0 4 0 40 296.417 1 ↓

Analogs

4168731
4168731
4168732
4168732
4168734
4168734
6669621
6669621
6669622
6669622

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-8-methyl-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-methoxyphenyl)-8-methyl-3,3…

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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) 1.63 -4.96 -29.52 0 5 0 49 312.416 2 ↓

Analogs

4168732
4168732
4168734
4168734
6669621
6669621
6669622
6669622
6669623
6669623

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-8-methyl-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-methoxyphenyl)-8-methyl-3,3…

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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) 1.63 -5.4 -20.98 0 5 0 49 312.416 2 ↓

Analogs

4168734
4168734
6669621
6669621
6669622
6669622
6669623
6669623
6669624
6669624

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-8-methyl-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-methoxyphenyl)-8-methyl-3,3…

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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) 1.63 -5.34 -20.79 0 5 0 49 312.416 2 ↓

Analogs

40167029
40167029
40167030
40167030
40167031
40167031
40167032
40167032
40175926
40175926

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-methoxyphenyl)-8-methyl-3,3-dioxo-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 6-(4-methoxyphenyl)-8-methyl-3,3…

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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) 1.63 -4.88 -22.57 0 5 0 49 312.416 2 ↓

Analogs

26505307
26505307
26505312
26505312
26505316
26505316
26505321
26505321

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Popular Name: 8-(2,3-dimethylphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(2,3-dimethylphenyl)-3,3-dioxo…

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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) 4.07 -3.38 -20.9 0 4 0 40 372.515 2 ↓

Analogs

26505307
26505307
26505312
26505312
26505316
26505316
26505321
26505321

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2,3-dimethylphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(2,3-dimethylphenyl)-3,3-dioxo…

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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) 4.07 -3.57 -18.83 0 4 0 40 372.515 2 ↓

Analogs

40175926
40175926
40175927
40175927
40175928
40175928
40175929
40175929
40175930
40175930

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Popular Name: 8-(4-ethoxyphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(4-ethoxyphenyl)-3,3-dioxo-6-p…

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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) 3.70 -4.32 -29.33 0 5 0 49 388.514 4 ↓

Analogs

40175926
40175926
40175927
40175927
40175928
40175928
40175929
40175929
40175930
40175930

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Popular Name: 8-(4-ethoxyphenyl)-3,3-dioxo-6-phenyl-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione 8-(4-ethoxyphenyl)-3,3-dioxo-6-p…

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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) 3.70 -4.62 -19.63 0 5 0 49 388.514 4 ↓

Analogs

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Popular Name: (4S)-4-benzyl-3-(cycloheptylmethyl)-1-[(1S)-1-[[(2S)-2-[[(5S)-5-isobutyl-2-thioxo-imidazolidin-1-yl] (4S)-4-benzyl-3-(cycloheptylmeth…

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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) 8.70 22.47 -36.87 2 5 1 26 627.045 13 ↓
Hi High (pH 8-9.5) 8.70 20.9 -12.95 1 5 0 25 626.037 13 ↓

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Popular Name: (4S)-4-benzyl-3-(cycloheptylmethyl)-1-[(1S)-1-[[(2R)-2-[[(5S)-5-isobutyl-2-thioxo-imidazolidin-1-yl] (4S)-4-benzyl-3-(cycloheptylmeth…

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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) 8.70 21.64 -57.12 2 5 1 26 627.045 13 ↓
Hi High (pH 8-9.5) 8.70 19.12 -22.87 1 5 0 25 626.037 13 ↓

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Popular Name: (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(1S)-1-[[(2S)-2-[[(5S)-5-isobutyl-2-thioxo- (4S)-3-(cyclohexylmethyl)-4-[(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) 8.02 19.84 -39.84 3 6 1 46 629.017 13 ↓
Hi High (pH 8-9.5) 8.02 18.31 -15.25 2 6 0 45 628.009 13 ↓

Analogs

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Popular Name: (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(1S)-1-[[(2R)-2-[[(5S)-5-isobutyl-2-thioxo- (4S)-3-(cyclohexylmethyl)-4-[(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) 8.02 18.97 -61.88 3 6 1 46 629.017 13 ↓
Hi High (pH 8-9.5) 8.02 16.84 -24.96 2 6 0 45 628.009 13 ↓

Analogs

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Popular Name: (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(1S)-1-[[(2S)-2-[[(5S)-5-isobutyl-2-thioxo (4S)-3-(cycloheptylmethyl)-4-[(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) 8.42 19.62 -39.79 3 6 1 46 643.044 13 ↓
Hi High (pH 8-9.5) 8.42 18.05 -14.79 2 6 0 45 642.036 13 ↓

Analogs

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Popular Name: (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(1S)-1-[[(2R)-2-[[(5S)-5-isobutyl-2-thioxo (4S)-3-(cycloheptylmethyl)-4-[(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) 8.42 18.78 -61.08 3 6 1 46 643.044 13 ↓
Hi High (pH 8-9.5) 8.42 16.27 -25.44 2 6 0 45 642.036 13 ↓

Analogs

43562836
43562836

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Popular Name: (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-isobutyl-1-[(1S)-1-[[(2R)-2-[[(5S)-5-isobutyl-2-thioxo-imidazolid (4S)-3-[2-(4-ethoxyphenyl)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) 8.26 20.38 -64.09 2 6 1 35 631.033 16 ↓
Hi High (pH 8-9.5) 8.26 18.64 -24.15 1 6 0 34 630.025 16 ↓

Analogs

43562836
43562836

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Popular Name: (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-isobutyl-1-[(1S)-1-[[(2S)-2-[[(5S)-5-isobutyl-2-thioxo-imidazolid (4S)-3-[2-(4-ethoxyphenyl)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) 8.26 21.15 -39.73 2 6 1 35 631.033 16 ↓
Hi High (pH 8-9.5) 8.26 19.97 -14.54 1 6 0 34 630.025 16 ↓

Analogs

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Popular Name: (4S)-1-[(1S)-1-[[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidin-1-yl]methyl]pyrroli (4S)-1-[(1S)-1-[[(2R)-2-[[(5S)-5…

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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) 7.54 19.65 -45.79 3 6 1 46 636.996 14 ↓
Hi High (pH 8-9.5) 7.54 18.05 -18.24 2 6 0 45 635.988 14 ↓

Analogs

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Popular Name: (4S)-1-[(1S)-1-[[(2S)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidin-1-yl]methyl]pyrroli (4S)-1-[(1S)-1-[[(2S)-2-[[(5S)-5…

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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) 7.54 20.01 -58.9 3 6 1 46 636.996 14 ↓
Hi High (pH 8-9.5) 7.54 17.42 -21 2 6 0 45 635.988 14 ↓

Analogs

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Popular Name: (4S)-3-(cycloheptylmethyl)-4-isobutyl-1-[(1S)-1-[[(2S)-2-[[(5S)-5-isobutyl-2-thioxo-imidazolidin-1-y (4S)-3-(cycloheptylmethyl)-4-iso…

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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) 8.62 20.84 -37.42 2 5 1 26 593.028 13 ↓
Hi High (pH 8-9.5) 8.62 18.95 -11.86 1 5 0 25 592.02 13 ↓

Analogs

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Popular Name: (4S)-3-(cycloheptylmethyl)-4-isobutyl-1-[(1S)-1-[[(2R)-2-[[(5S)-5-isobutyl-2-thioxo-imidazolidin-1-y (4S)-3-(cycloheptylmethyl)-4-iso…

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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) 8.62 20.15 -60.1 2 5 1 26 593.028 13 ↓
Hi High (pH 8-9.5) 8.62 17.38 -21.03 1 5 0 25 592.02 13 ↓

Analogs

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Popular Name: (4S)-3-(cyclohexylmethyl)-1-[(1S)-1-[[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidi (4S)-3-(cyclohexylmethyl)-1-[(1S…

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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) 8.02 18.21 -43.71 3 6 1 46 629.017 13 ↓
Hi High (pH 8-9.5) 8.02 17.74 -14.75 2 6 0 45 628.009 13 ↓

Analogs

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Popular Name: (4S)-3-(cyclohexylmethyl)-1-[(1S)-1-[[(2S)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidi (4S)-3-(cyclohexylmethyl)-1-[(1S…

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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) 8.02 18.94 -38.43 3 6 1 46 629.017 13 ↓
Hi High (pH 8-9.5) 8.02 18.74 -15.83 2 6 0 45 628.009 13 ↓

Analogs

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Popular Name: (5S)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-5-methoxy-imid (5S)-1-[(2R,3R,4R,5S)-5-[(1R)-1,…

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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) -1.45 -10.36 -18 5 8 0 115 294.329 4 ↓

Parameters Provided:

ring.id = 7155
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 = 7155 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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