UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(4-bromophenyl)-4-(pyrrolidin-1-ylcarbonylmethylsulfanyl)-9-thia-3,5-diazabicyclo[4.3.0]nona-4,10- 3-(4-bromophenyl)-4-(pyrrolidin-…

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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) 3.14 -2.22 -18.19 0 5 0 55 452.399 4 ↓

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[[3-(4-methoxyphenyl)-2-oxo-9-thia-3,5-diazabicyclo[4.3.0]nona-4,10- N-(5-chloro-2-methoxy-phenyl)-2-…

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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) 4.10 9.77 -20.75 1 7 0 82 490.006 7 ↓

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[[4-(4-methoxyphenyl)-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-d N-(3-chloro-4-methyl-phenyl)-2-[…

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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) 4.49 -1.22 -22.06 1 6 0 73 474.007 6 ↓

Analogs

9560098
9560098

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Popular Name: N-benzo[1,3]dioxol-5-yl-2-[(4,8-dimethyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sul N-benzo[1,3]dioxol-5-yl-2-[(4,8-…

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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 -2.75 -20.55 1 7 0 82 391.474 4 ↓

Analogs

9560097
9560097

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Popular Name: N-benzo[1,3]dioxol-5-yl-2-[(4,8-dimethyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sul N-benzo[1,3]dioxol-5-yl-2-[(4,8-…

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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 -2.75 -20.5 1 7 0 82 391.474 4 ↓

Analogs

9560100
9560100

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Popular Name: N-benzo[1,3]dioxol-5-yl-2-[[4-(2-methoxyethyl)-8-methyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,1 N-benzo[1,3]dioxol-5-yl-2-[[4-(2…

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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) 2.35 -2.83 -22.5 1 8 0 91 435.527 7 ↓

Analogs

9560099
9560099

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Popular Name: N-benzo[1,3]dioxol-5-yl-2-[[4-(2-methoxyethyl)-8-methyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,1 N-benzo[1,3]dioxol-5-yl-2-[[4-(2…

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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) 2.35 -2.83 -22.69 1 8 0 91 435.527 7 ↓

Analogs

9560102
9560102

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Popular Name: 8-methyl-3-(morpholinocarbonylmethylsulfanyl)-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-di 8-methyl-3-(morpholinocarbonylme…

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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) 2.67 -2.25 -17.9 0 6 0 64 431.583 6 ↓

Analogs

9560101
9560101

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Popular Name: 8-methyl-3-(morpholinocarbonylmethylsulfanyl)-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-di 8-methyl-3-(morpholinocarbonylme…

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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) 2.67 -2.25 -17.94 0 6 0 64 431.583 6 ↓

Analogs

9560104
9560104

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Popular Name: 8-methyl-3-[(4-methyl-1-piperidyl)carbonylmethylsulfanyl]-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0] 8-methyl-3-[(4-methyl-1-piperidy…

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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) 3.97 13.52 -16.74 0 5 0 55 443.638 6 ↓

Analogs

9560103
9560103

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Popular Name: 8-methyl-3-[(4-methyl-1-piperidyl)carbonylmethylsulfanyl]-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0] 8-methyl-3-[(4-methyl-1-piperidy…

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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) 3.97 13.52 -16.67 0 5 0 55 443.638 6 ↓

Analogs

9560106
9560106

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Popular Name: 3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethylsulfanyl)-8-methyl-4-phenethyl-7-thia-2,4-diazabicyclo[ 3-(3,4-dihydro-2H-quinolin-1-ylc…

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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) 5.03 -0.55 -18.94 0 5 0 55 477.655 6 ↓

Analogs

9560105
9560105

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Popular Name: 3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethylsulfanyl)-8-methyl-4-phenethyl-7-thia-2,4-diazabicyclo[ 3-(3,4-dihydro-2H-quinolin-1-ylc…

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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) 5.03 -0.55 -18.97 0 5 0 55 477.655 6 ↓

Analogs

9560108
9560108

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Popular Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona- N-(5-ethyl-1,3,4-thiadiazol-2-yl…

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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) 3.28 -1.89 -25.03 1 7 0 89 473.649 8 ↓

Analogs

9560107
9560107

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Popular Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona- N-(5-ethyl-1,3,4-thiadiazol-2-yl…

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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) 3.28 -1.89 -24.99 1 7 0 89 473.649 8 ↓

Analogs

9560110
9560110
9648150
9648150
9648151
9648151

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Popular Name: 2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]-N-phenyl- 2-[(8-methyl-5-oxo-4-phenethyl-7…

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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) 4.28 -1.29 -18.18 1 5 0 63 437.59 7 ↓

Analogs

9648150
9648150
9648151
9648151
9560109
9560109

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Popular Name: 2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]-N-phenyl- 2-[(8-methyl-5-oxo-4-phenethyl-7…

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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) 4.28 -1.3 -18.24 1 5 0 63 437.59 7 ↓

Analogs

9560112
9560112

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Popular Name: N-(4-fluorophenyl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl) N-(4-fluorophenyl)-2-[(8-methyl-…

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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 -0.55 -19.34 1 5 0 63 455.58 7 ↓

Analogs

9560111
9560111

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Popular Name: N-(4-fluorophenyl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl) N-(4-fluorophenyl)-2-[(8-methyl-…

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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 -0.55 -19.27 1 5 0 63 455.58 7 ↓

Analogs

9560114
9560114
9648120
9648120
9648121
9648121

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Popular Name: N-cyclohexyl-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfan N-cyclohexyl-2-[(8-methyl-5-oxo-…

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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 12.45 -18.36 1 5 0 64 443.638 7 ↓

Analogs

9648120
9648120
9648121
9648121
9560113
9560113

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Popular Name: N-cyclohexyl-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfan N-cyclohexyl-2-[(8-methyl-5-oxo-…

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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 12.45 -18.34 1 5 0 64 443.638 7 ↓

Analogs

9560116
9560116

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabic N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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 -2.17 -20.6 1 7 0 82 495.626 7 ↓

Analogs

9560115
9560115

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabic N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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 -2.18 -20.59 1 7 0 82 495.626 7 ↓

Analogs

9560118
9560118

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Popular Name: N-(2-furylmethyl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)s N-(2-furylmethyl)-2-[(8-methyl-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) 3.23 -1.58 -17.72 1 6 0 77 441.578 8 ↓

Analogs

9560117
9560117

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Popular Name: N-(2-furylmethyl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)s N-(2-furylmethyl)-2-[(8-methyl-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) 3.23 -1.59 -17.68 1 6 0 77 441.578 8 ↓

Analogs

9560120
9560120

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Popular Name: N-benzothiazol-2-yl-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl N-benzothiazol-2-yl-2-[(8-methyl…

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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) 4.83 -2.78 -21.32 1 6 0 76 494.667 7 ↓

Analogs

9560119
9560119

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Popular Name: N-benzothiazol-2-yl-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl N-benzothiazol-2-yl-2-[(8-methyl…

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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) 4.83 -2.65 -23.86 1 6 0 76 494.667 7 ↓

Analogs

9560122
9560122

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Popular Name: 2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]acetamide 2-[(8-methyl-5-oxo-4-phenethyl-7…

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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) 2.20 -3.23 -17.86 2 5 0 77 361.492 6 ↓

Analogs

9560121
9560121

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Popular Name: 2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]acetamide 2-[(8-methyl-5-oxo-4-phenethyl-7…

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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) 2.20 -3.23 -17.88 2 5 0 77 361.492 6 ↓

Analogs

9560124
9560124

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-di N-[(4-fluorophenyl)methyl]-2-[(8…

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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 -1.36 -18.02 1 5 0 63 469.607 8 ↓

Analogs

9560123
9560123

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-di N-[(4-fluorophenyl)methyl]-2-[(8…

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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 -1.36 -18.08 1 5 0 63 469.607 8 ↓

Analogs

9560126
9560126

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Popular Name: 8-methyl-4-phenyl-3-(pyrrolidin-1-ylcarbonylmethylsulfanyl)-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10- 8-methyl-4-phenyl-3-(pyrrolidin-…

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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 -1.25 -19.46 0 5 0 55 387.53 4 ↓

Analogs

9560125
9560125

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Popular Name: 8-methyl-4-phenyl-3-(pyrrolidin-1-ylcarbonylmethylsulfanyl)-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10- 8-methyl-4-phenyl-3-(pyrrolidin-…

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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 -1.26 -19.52 0 5 0 55 387.53 4 ↓

Analogs

9560128
9560128
4265186
4265186
4265188
4265188

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Popular Name: 8-methyl-4-phenyl-3-(1-piperidylcarbonylmethylsulfanyl)-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien 8-methyl-4-phenyl-3-(1-piperidyl…

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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) 3.20 11.67 -19.05 0 5 0 55 401.557 4 ↓

Analogs

4265186
4265186
4265188
4265188

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-4-phenyl-3-(1-piperidylcarbonylmethylsulfanyl)-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien 8-methyl-4-phenyl-3-(1-piperidyl…

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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) 3.20 11.67 -19.03 0 5 0 55 401.557 4 ↓

Analogs

9560130
9560130
9276681
9276681
9276683
9276683

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Popular Name: 3-[(4-benzyl-1-piperidyl)carbonylmethylsulfanyl]-8-methyl-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]non 3-[(4-benzyl-1-piperidyl)carbony…

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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) 4.87 -0.32 -19.53 0 5 0 55 491.682 6 ↓

Analogs

9560129
9560129
9276681
9276681

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Popular Name: 3-[(4-benzyl-1-piperidyl)carbonylmethylsulfanyl]-8-methyl-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]non 3-[(4-benzyl-1-piperidyl)carbony…

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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) 4.87 -0.33 -19.53 0 5 0 55 491.682 6 ↓

Analogs

9560132
9560132

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Popular Name: 3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethylsulfanyl)-8-methyl-4-phenyl-7-thia-2,4-diazabicyclo[4.3 3-(3,4-dihydro-2H-quinolin-1-ylc…

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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) 4.50 -0.44 -20.91 0 5 0 55 449.601 4 ↓

Analogs

9560131
9560131

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Popular Name: 3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethylsulfanyl)-8-methyl-4-phenyl-7-thia-2,4-diazabicyclo[4.3 3-(3,4-dihydro-2H-quinolin-1-ylc…

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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) 4.50 -0.45 -20.89 0 5 0 55 449.601 4 ↓

Analogs

9560134
9560134

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Popular Name: 3-(indolin-1-ylcarbonylmethylsulfanyl)-8-methyl-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-die 3-(indolin-1-ylcarbonylmethylsul…

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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 -0.41 -18.79 0 5 0 55 435.574 4 ↓

Analogs

9560133
9560133

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Popular Name: 3-(indolin-1-ylcarbonylmethylsulfanyl)-8-methyl-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-die 3-(indolin-1-ylcarbonylmethylsul…

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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 -0.41 -18.86 0 5 0 55 435.574 4 ↓

Analogs

9560136
9560136

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Popular Name: 2-[(8-methyl-5-oxo-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]-N-(5-methyl- 2-[(8-methyl-5-oxo-4-phenyl-7-th…

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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) 2.18 -1.84 -27.72 1 7 0 89 431.568 5 ↓

Analogs

9560135
9560135

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Popular Name: 2-[(8-methyl-5-oxo-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]-N-(5-methyl- 2-[(8-methyl-5-oxo-4-phenyl-7-th…

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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) 2.18 -1.84 -27.69 1 7 0 89 431.568 5 ↓

Analogs

9560138
9560138

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Popular Name: 2-[(8-methyl-5-oxo-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]-N-thiazol-2- 2-[(8-methyl-5-oxo-4-phenyl-7-th…

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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) 2.80 -2.4 -20.49 1 6 0 76 416.553 5 ↓

Analogs

9560137
9560137

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Popular Name: 2-[(8-methyl-5-oxo-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]-N-thiazol-2- 2-[(8-methyl-5-oxo-4-phenyl-7-th…

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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) 2.80 -2.41 -20.48 1 6 0 76 416.553 5 ↓

Analogs

9560140
9560140

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[(8-methyl-5-oxo-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-di N-(5-chloro-2-methoxy-phenyl)-2-…

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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) 4.41 -1.17 -20.07 1 6 0 73 474.007 6 ↓

Analogs

9560139
9560139

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[(8-methyl-5-oxo-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-di N-(5-chloro-2-methoxy-phenyl)-2-…

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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) 4.41 -1.17 -20.24 1 6 0 73 474.007 6 ↓

Analogs

9560142
9560142

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Popular Name: 8-methyl-3-(p-tolyl)-4-(pyrrolidin-1-ylcarbonylmethylsulfanyl)-9-thia-3,5-diazabicyclo[4.3.0]nona-4, 8-methyl-3-(p-tolyl)-4-(pyrrolid…

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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) 3.14 -0.93 -19.21 0 5 0 55 401.557 4 ↓

Analogs

9560141
9560141

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Popular Name: 8-methyl-3-(p-tolyl)-4-(pyrrolidin-1-ylcarbonylmethylsulfanyl)-9-thia-3,5-diazabicyclo[4.3.0]nona-4, 8-methyl-3-(p-tolyl)-4-(pyrrolid…

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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) 3.14 -0.93 -19.22 0 5 0 55 401.557 4 ↓

Analogs

9560144
9560144

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Popular Name: 8-methyl-4-[(4-phenylpiperazin-1-yl)carbonylmethylsulfanyl]-3-(p-tolyl)-9-thia-3,5-diazabicyclo[4.3. 8-methyl-4-[(4-phenylpiperazin-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) 4.33 -2.43 -20.2 0 6 0 58 492.67 5 ↓

Parameters Provided:

ring.id = 2135
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 = 2135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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