UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2005956
2005956

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Popular Name: CG-3033 CG-3033

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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) -0.03 0.44 -19.09 1 6 0 84 280.305 1 ↓

Analogs

5778686
5778686

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Popular Name: N-[1-(3,4-dimethylphenyl)ethyl]-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8- N-[1-(3,4-dimethylphenyl)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) 2.86 -4.31 -19.93 1 6 0 83 372.446 4 ↓

Analogs

5778682
5778682

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Popular Name: N-[1-(3,4-dimethylphenyl)ethyl]-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8- N-[1-(3,4-dimethylphenyl)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) 2.86 -4.31 -20.06 1 6 0 83 372.446 4 ↓

Analogs

5778691
5778691

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Popular Name: N-tetralin-1-yl-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-acetamide N-tetralin-1-yl-2-(7,7,9-trioxo-…

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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) 1.54 -5.66 -21.1 1 6 0 83 370.43 3 ↓

Analogs

5778688
5778688

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Popular Name: N-tetralin-1-yl-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-acetamide N-tetralin-1-yl-2-(7,7,9-trioxo-…

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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) 1.54 -5.67 -20.89 1 6 0 83 370.43 3 ↓

Analogs

22039640
22039640
4846619
4846619

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Popular Name: 8-[2-(2-chlorophenoxy)ethyl]-9,9-dioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-7-one 8-[2-(2-chlorophenoxy)ethyl]-9,9…

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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) 2.78 -3.56 -15.23 0 5 0 63 337.784 4 ↓

Analogs

2629806
2629806

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Popular Name: N-(isopropylcarbamoyl)-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-aceta N-(isopropylcarbamoyl)-2-(7,7,9-…

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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) 0.40 -6.39 -30.09 2 8 0 112 325.346 3 ↓

Analogs

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Popular Name: 2-[methyl-[2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)acetyl]-amino]-N-( 2-[methyl-[2-(7,7,9-trioxo-7$l^{…

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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) 1.44 4.84 -28.05 1 8 0 104 401.444 5 ↓

Analogs

44645099
44645099

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Popular Name: N-phenyl-4-[(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)methyl]benzamide N-phenyl-4-[(7,7,9-trioxo-7$l^{6…

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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) 2.76 -4.43 -18.34 1 6 0 83 392.436 4 ↓

Analogs

7605793
7605793
7605794
7605794
8519896
8519896
44904955
44904955
44904957
44904957

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Popular Name: N-[1-(p-tolyl)propyl]-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-acetam N-[1-(p-tolyl)propyl]-2-(7,7,9-t…

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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) 2.09 -4.63 -19.05 1 6 0 83 372.446 5 ↓

Analogs

7605793
7605793
7605794
7605794
8519896
8519896
44904955
44904955
44904957
44904957

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Popular Name: N-[1-(p-tolyl)propyl]-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-acetam N-[1-(p-tolyl)propyl]-2-(7,7,9-t…

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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) 2.09 -4.63 -18.92 1 6 0 83 372.446 5 ↓

Analogs

44644923
44644923
44644925
44644925
5272685
5272685

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Popular Name: 7,7-dioxo-8-(3-phenylpropyl)-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-9-one 7,7-dioxo-8-(3-phenylpropyl)-7$l…

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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) 2.79 -3.42 -13.12 0 4 0 54 301.367 4 ↓

Analogs

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Popular Name: N-(benzylcarbamoyl)-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-acetamid N-(benzylcarbamoyl)-2-(7,7,9-tri…

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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) 1.13 -6.74 -28.94 2 8 0 112 373.39 4 ↓

Analogs

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Popular Name: 9,9-dioxo-8-[(2-oxoimidazolidin-1-yl)carbonylmethyl]-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-tri 9,9-dioxo-8-[(2-oxoimidazolidin-…

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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) -1.01 -7.26 -20.41 1 8 0 103 309.303 2 ↓

Analogs

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Popular Name: 3-[(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)methyl]benzonitrile 3-[(7,9,9-trioxo-9$l^{6}-thia-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) 1.60 -2.3 -14.32 0 5 0 78 298.323 2 ↓

Analogs

5778736
5778736

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Popular Name: N-(1,1-dioxothiolan-3-yl)-2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-ac N-(1,1-dioxothiolan-3-yl)-2-(7,9…

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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) -0.40 -10.38 -28.26 1 8 0 117 358.397 3 ↓

Analogs

5778735
5778735

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Popular Name: N-(1,1-dioxothiolan-3-yl)-2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-ac N-(1,1-dioxothiolan-3-yl)-2-(7,9…

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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) -0.40 -10.35 -27.42 1 8 0 117 358.397 3 ↓

Analogs

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Popular Name: N-ethyl-N-(2-methylprop-2-enyl)-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8- N-ethyl-N-(2-methylprop-2-enyl)-…

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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) 1.39 -2.75 -19.31 0 6 0 74 322.386 5 ↓

Analogs

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Popular Name: N-carbamoyl-2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-acetamide N-carbamoyl-2-(7,9,9-trioxo-9$l^…

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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) -0.64 -7.84 -30.47 3 8 0 126 283.265 2 ↓

Analogs

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Popular Name: 8-[(6-chloro-7-methyl-2-oxo-chromen-4-yl)methyl]-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4, 8-[(6-chloro-7-methyl-2-oxo-chro…

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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 -2.02 -15.56 0 6 0 84 389.816 2 ↓

Analogs

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Popular Name: N-(cyclopentylcarbamoyl)-2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-ace N-(cyclopentylcarbamoyl)-2-(7,9,…

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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) 1.13 -6.92 -29.97 2 8 0 112 351.384 3 ↓

Analogs

4846614
4846614

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Popular Name: 8-[(6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methyl]-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2 8-[(6-isopropyl-7-methyl-2-oxo-c…

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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) 3.27 -0.99 -20.97 0 6 0 84 397.452 3 ↓

Analogs

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Popular Name: N-(allylcarbamoyl)-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-acetamide N-(allylcarbamoyl)-2-(7,7,9-trio…

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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) 0.38 -6.45 -29.48 2 8 0 112 323.33 4 ↓

Analogs

5778764
5778764

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Popular Name: N-(1-cyano-1-cyclopropyl-ethyl)-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8- N-(1-cyano-1-cyclopropyl-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) 1.17 -4.31 -25.18 1 7 0 107 333.369 4 ↓

Analogs

5778761
5778761

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Popular Name: N-(1-cyano-1-cyclopropyl-ethyl)-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8- N-(1-cyano-1-cyclopropyl-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) 1.17 -4.38 -25.61 1 7 0 107 333.369 4 ↓

Analogs

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Popular Name: 2-[2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)ethyl]isoindoline-1,3-dion 2-[2-(7,7,9-trioxo-7$l^{6}-thia-…

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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) 1.69 -4.22 -18.93 0 7 0 93 356.359 3 ↓

Analogs

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Popular Name: N-[4-(difluoromethylsulfanyl)phenyl]-2-(7,9,9-trioxo-9$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-tri N-[4-(difluoromethylsulfanyl)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) 2.63 -4.2 -21.74 1 6 0 83 398.412 5 ↓

Analogs

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Popular Name: N-methyl-N-(o-tolylmethyl)-2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)-a N-methyl-N-(o-tolylmethyl)-2-(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) 1.62 -2.64 -21.34 0 6 0 74 358.419 4 ↓

Analogs

5354766
5354766

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Popular Name: 7,7-dioxo-8-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]oct-7-yl)carbonylmethyl]-7$l^{6}-thia-8-azabicyclo[ 7,7-dioxo-8-[(3,3,5-trimethyl-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) 2.12 6.63 -19.85 0 6 0 75 376.478 2 ↓

Analogs

11342732
11342732
21787886
21787886
3965091
3965091
4846645
4846645

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Popular Name: 8-(m-tolylmethyl)-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-9-one 8-(m-tolylmethyl)-7,7-dioxo-7$l^…

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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) 2.30 -3.35 -12.36 0 4 0 54 287.34 2 ↓

Analogs

9762348
9762348
5434828
5434828

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Popular Name: 8-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-7,7-dioxo-7$l^{6}-thia-8-azabicyc 8-[2-[[5-(3,4-dimethylphenyl)-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) 3.51 -6.29 -17.73 0 7 0 93 415.496 5 ↓

Analogs

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Popular Name: 8-methyl-3-[(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)methyl]-2,6-diazabi 8-methyl-3-[(7,7,9-trioxo-7$l^{6…

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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) 1.62 5.38 -21.59 0 7 0 89 355.375 2 ↓
Lo Low (pH 4.5-6) 1.62 6.02 -36.23 1 7 1 90 356.383 2 ↓

Analogs

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Popular Name: N-phenyl-N-[4-[(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)methyl]thiazol-2 N-phenyl-N-[4-[(7,7,9-trioxo-7$l…

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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) 2.33 -3.86 -23.73 0 7 0 87 413.48 4 ↓

Analogs

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Popular Name: 8-[[5-methyl-2-(2-thienyl)oxazol-4-yl]methyl]-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10- 8-[[5-methyl-2-(2-thienyl)oxazol…

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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) 2.32 -5.85 -18.6 0 6 0 80 360.416 3 ↓

Analogs

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Popular Name: 5-chloro-1,1-dioxo-2-[4-[4-(2-oxo-3-propyl-benzimidazol-1-yl)-1-piperidyl]butyl]-1,2-benzothiazol-3- 5-chloro-1,1-dioxo-2-[4-[4-(2-ox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 12.6 -49.43 1 8 1 86 532.086 8 ↓
Hi High (pH 8-9.5) 3.86 10.4 -18.83 0 8 0 85 531.078 8 ↓

Analogs

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Popular Name: 2-[(4S)-4-[4-(3-ethyl-2-oxo-benzimidazol-1-yl)-1-piperidyl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one 2-[(4S)-4-[4-(3-ethyl-2-oxo-benz…

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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) 3.04 11.69 -47.36 1 8 1 86 497.641 7 ↓
Hi High (pH 8-9.5) 3.04 9.84 -23.45 0 8 0 85 496.633 7 ↓

Analogs

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Popular Name: 2-[(4R)-4-[4-(3-ethyl-2-oxo-benzimidazol-1-yl)-1-piperidyl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one 2-[(4R)-4-[4-(3-ethyl-2-oxo-benz…

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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) 3.04 11.69 -47.94 1 8 1 86 497.641 7 ↓
Hi High (pH 8-9.5) 3.04 9.82 -23.36 0 8 0 85 496.633 7 ↓

Analogs

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Popular Name: 2-[4-[4-(3-ethyl-2-oxo-benzimidazol-1-yl)-1-piperidyl]-4-methyl-pentyl]-1,1-dioxo-1,2-benzothiazol-3 2-[4-[4-(3-ethyl-2-oxo-benzimida…

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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 11.78 -46.49 1 8 1 86 511.668 7 ↓
Hi High (pH 8-9.5) 3.52 9.72 -20.54 0 8 0 85 510.66 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[4-(3-ethyl-2-oxo-benzimidazol-1-yl)-1-piperidyl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one 2-[4-[4-(3-ethyl-2-oxo-benzimida…

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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) 2.71 11.34 -50.04 1 8 1 86 483.614 7 ↓
Hi High (pH 8-9.5) 2.71 9.14 -20.98 0 8 0 85 482.606 7 ↓

Analogs

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Popular Name: 2-[2-(2-aminophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one 2-[2-(2-aminophenyl)ethyl]-1,1-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) 1.71 3.59 -12.08 2 5 0 80 302.355 3 ↓

Analogs

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Popular Name: 2-allyl-6-amino-1,1-dioxo-1,2-benzothiazol-3-one 2-allyl-6-amino-1,1-dioxo-1,2-be…

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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) 0.17 0.29 -12.26 2 5 0 80 238.268 2 ↓

Analogs

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Popular Name: 2-allyl-5-amino-1,1-dioxo-1,2-benzothiazol-3-one 2-allyl-5-amino-1,1-dioxo-1,2-be…

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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) 0.17 0.27 -11.83 2 5 0 80 238.268 2 ↓

Analogs

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Popular Name: (4-cyano-2-fluoro-phenyl)methyl (4-cyano-2-fluoro-phenyl)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) 1.78 6.54 -20.03 0 7 0 105 374.349 5 ↓

Analogs

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Popular Name: [4-(phenylcarbamoyl)phenyl]methyl [4-(phenylcarbamoyl)phenyl]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) 2.82 -3.41 -23.57 1 8 0 110 450.472 7 ↓

Analogs

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Popular Name: 5-methyl-6-phenyl-3-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]thieno[3,2-e]pyrimidin-4-one 5-methyl-6-phenyl-3-[2-(1,1,3-tr…

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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) 3.27 9.27 -22.35 0 7 0 89 451.529 4 ↓

Analogs

22039640
22039640

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Popular Name: 3-chloro-4-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethoxy]benzonitrile 3-chloro-4-[2-(1,1,3-trioxo-1,2-…

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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) 2.52 6.04 -16.57 0 6 0 87 362.794 4 ↓

Analogs

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Popular Name: 3-cyclopropyl-2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]quinazolin-4-one 3-cyclopropyl-2-[2-(1,1,3-trioxo…

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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) 2.50 7.76 -19.24 0 7 0 89 427.507 5 ↓

Analogs

36668325
36668325
36668327
36668327
39293479
39293479

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Popular Name: 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanenitrile 3-(1,1,3-trioxo-1,2-benzothiazol…

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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) -0.07 2.34 -13.96 0 5 0 78 236.252 2 ↓

Analogs

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Popular Name: 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanethioamide 3-(1,1,3-trioxo-1,2-benzothiazol…

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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) -0.34 0.95 -18.41 2 5 0 80 270.335 3 ↓

Analogs

4846597
4846597

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Popular Name: 2-[(2,5-difluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one 2-[(2,5-difluorophenyl)methyl]-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) 2.13 5.09 -12.56 0 4 0 54 309.293 2 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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