UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-ethyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) -0.52 -0.54 -58.26 3 4 1 65 233.357 4 ↓
Mid Mid (pH 6-8) -0.52 0.97 -41.74 3 4 1 65 233.357 4 ↓
Mid Mid (pH 6-8) -0.52 -1 -11.23 2 4 0 63 232.349 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-ethyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) -0.52 -1.1 -63.57 3 4 1 65 233.357 4 ↓
Mid Mid (pH 6-8) -0.52 0.62 -42.95 3 4 1 65 233.357 4 ↓
Mid Mid (pH 6-8) -0.52 -1.26 -9.59 2 4 0 63 232.349 4 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) -0.90 -1.48 -60.24 3 4 1 65 219.33 3 ↓
Mid Mid (pH 6-8) -0.90 0.38 -42.63 3 4 1 65 219.33 3 ↓
Mid Mid (pH 6-8) -0.90 -1.85 -10.26 2 4 0 63 218.322 3 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) -0.90 -1.33 -56.98 3 4 1 65 219.33 3 ↓
Mid Mid (pH 6-8) -0.90 0.07 -41.14 3 4 1 65 219.33 3 ↓
Mid Mid (pH 6-8) -0.90 -1.6 -9.2 2 4 0 63 218.322 3 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-1,1-dioxo-N-propyl-thiolan-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) -0.02 -0.28 -9.94 2 4 0 63 246.376 5 ↓
Mid Mid (pH 6-8) -0.02 0.11 -60.77 3 4 1 65 247.384 5 ↓
Mid Mid (pH 6-8) -0.02 1.38 -43.23 3 4 1 65 247.384 5 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-1,1-dioxo-N-propyl-thiolan-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) -0.02 -0.16 -8.79 2 4 0 63 246.376 5 ↓
Mid Mid (pH 6-8) -0.02 -0.3 -58.89 3 4 1 65 247.384 5 ↓
Mid Mid (pH 6-8) -0.02 1.41 -41.85 3 4 1 65 247.384 5 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-butyl-N-cyclopropyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-butyl-N-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) 0.54 0.5 -9.92 2 4 0 63 260.403 6 ↓
Mid Mid (pH 6-8) 0.54 2.5 -42.81 3 4 1 65 261.411 6 ↓
Mid Mid (pH 6-8) 0.54 0.9 -61.4 3 4 1 65 261.411 6 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-butyl-N-cyclopropyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-butyl-N-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) 0.54 0.69 -8.81 2 4 0 63 260.403 6 ↓
Mid Mid (pH 6-8) 0.54 2.14 -44.1 3 4 1 65 261.411 6 ↓
Mid Mid (pH 6-8) 0.54 0.53 -62.94 3 4 1 65 261.411 6 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) -0.91 -1.37 -56.01 3 5 1 74 263.383 6 ↓
Hi High (pH 8-9.5) -0.91 -1.89 -13.06 2 5 0 73 262.375 6 ↓
Lo Low (pH 4.5-6) -0.91 0.16 -134.27 4 5 2 75 264.391 6 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) -0.91 -1.98 -59.35 3 5 1 74 263.383 6 ↓
Hi High (pH 8-9.5) -0.91 -2.01 -11.6 2 5 0 73 262.375 6 ↓
Lo Low (pH 4.5-6) -0.91 0.24 -131.72 4 5 2 75 264.391 6 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-isobutyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) 0.22 1.17 -60.31 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.22 1.87 -42.83 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.22 0.75 -10.89 2 4 0 63 260.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-isobutyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) 0.22 0.6 -59.44 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.22 1.78 -43.07 3 4 1 65 261.411 5 ↓
Mid Mid (pH 6-8) 0.22 0.62 -9.79 2 4 0 63 260.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) -1.14 -1.15 -144.53 5 4 2 78 206.311 3 ↓
Mid Mid (pH 6-8) -1.14 -1.6 -45.64 4 4 1 77 205.303 3 ↓
Mid Mid (pH 6-8) -1.14 -2.2 -60.56 4 4 1 74 205.303 3 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) -1.14 -1.33 -146.82 5 4 2 78 206.311 3 ↓
Mid Mid (pH 6-8) -1.14 -1.76 -47.31 4 4 1 77 205.303 3 ↓
Mid Mid (pH 6-8) -1.14 -2.22 -55.46 4 4 1 74 205.303 3 ↓

Analogs

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Popular Name: (3S)-3-(cyclopropylamino)-1,1-dioxo-thiolane-3-carbonitrile (3S)-3-(cyclopropylamino)-1,1-di…

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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) -0.16 -0.38 -12.66 1 4 0 70 200.263 2 ↓

Analogs

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Popular Name: (3R)-3-(cyclopropylamino)-1,1-dioxo-thiolane-3-carbonitrile (3R)-3-(cyclopropylamino)-1,1-di…

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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) -0.16 -0.43 -15.33 1 4 0 70 200.263 2 ↓

Analogs

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Popular Name: (3S)-3-(cyclopropylamino)-1,1-dioxo-thiolane-3-carboxamide (3S)-3-(cyclopropylamino)-1,1-di…

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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) -1.22 -2.58 -54.68 4 5 1 94 219.286 3 ↓
Mid Mid (pH 6-8) -1.22 -3.67 -13.57 3 5 0 89 218.278 3 ↓

Analogs

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Popular Name: (3R)-3-(cyclopropylamino)-1,1-dioxo-thiolane-3-carboxamide (3R)-3-(cyclopropylamino)-1,1-di…

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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) -1.22 -2.39 -55.45 4 5 1 94 219.286 3 ↓
Mid Mid (pH 6-8) -1.22 -3.6 -12.62 3 5 0 89 218.278 3 ↓

Analogs

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Popular Name: (3S)-3-(cyclopropylamino)-1,1-dioxo-thiolane-3-carboxylic (3S)-3-(cyclopropylamino)-1,1-di…

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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) -2.68 1.13 -38.95 2 5 0 91 219.262 3 ↓
Mid Mid (pH 6-8) -2.68 0.04 -42.62 1 5 -1 86 218.254 3 ↓

Analogs

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Popular Name: (3R)-3-(cyclopropylamino)-1,1-dioxo-thiolane-3-carboxylic (3R)-3-(cyclopropylamino)-1,1-di…

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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) -2.68 1.04 -41.7 2 5 0 91 219.262 3 ↓
Mid Mid (pH 6-8) -2.68 -0.04 -50.52 1 5 -1 86 218.254 3 ↓

Analogs

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Popular Name: methyl 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) -0.08 0.19 -14.76 1 5 0 72 233.289 4 ↓
Lo Low (pH 4.5-6) -0.08 1.24 -53.38 2 5 1 77 234.297 4 ↓

Analogs

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Popular Name: methyl 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) -0.08 0.12 -12.64 1 5 0 72 233.289 4 ↓
Lo Low (pH 4.5-6) -0.08 1.25 -51.41 2 5 1 77 234.297 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) 0.29 1.12 -14.54 1 5 0 72 247.316 5 ↓
Mid Mid (pH 6-8) 0.29 2.17 -52.82 2 5 1 77 248.324 5 ↓

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) 0.29 1.05 -12.37 1 5 0 72 247.316 5 ↓
Mid Mid (pH 6-8) 0.29 2.08 -51.06 2 5 1 77 248.324 5 ↓

Analogs

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Popular Name: [(3S)-3-(cyclopropylamino)-1,1-dioxo-thiolan-3-yl]methanol [(3S)-3-(cyclopropylamino)-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) -0.58 -1.92 -50.82 3 4 1 71 206.287 3 ↓
Mid Mid (pH 6-8) -0.58 -3.04 -11.79 2 4 0 66 205.279 3 ↓

Analogs

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Popular Name: [(3R)-3-(cyclopropylamino)-1,1-dioxo-thiolan-3-yl]methanol [(3R)-3-(cyclopropylamino)-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) -0.58 -2.11 -54.33 3 4 1 71 206.287 3 ↓
Mid Mid (pH 6-8) -0.58 -2.85 -10.8 2 4 0 66 205.279 3 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]butane-1-sulfonamide N-cyclopropyl-N-[(3R)-1,1-dioxot…

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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) 1.04 2.05 -15.98 0 5 0 72 295.426 6 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]butane-1-sulfonamide N-cyclopropyl-N-[(3S)-1,1-dioxot…

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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) 1.04 2.03 -21.45 0 5 0 72 295.426 6 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]propane-1-sulfonamide N-cyclopropyl-N-[(3R)-1,1-dioxot…

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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 1.26 -16.31 0 5 0 72 281.399 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]propane-1-sulfonamide N-cyclopropyl-N-[(3S)-1,1-dioxot…

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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 1.24 -21.35 0 5 0 72 281.399 5 ↓

Analogs

33591192
33591192
33591193
33591193

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Popular Name: 3-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-methyl-amino]propanenitrile 3-[[cyclopropyl-[(3R)-1,1-dioxot…

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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) -0.93 0.83 -22.43 0 7 0 99 321.424 6 ↓

Analogs

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Popular Name: (3R,4S)-4-[cyclopropyl(ethyl)amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[cyclopropyl(ethyl)ami…

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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) -0.31 0.78 -44.23 2 4 1 59 220.314 3 ↓
Hi High (pH 8-9.5) -0.31 -1.45 -11.08 1 4 0 58 219.306 3 ↓

Analogs

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Popular Name: (3R,4R)-4-[cyclopropyl(ethyl)amino]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[cyclopropyl(ethyl)ami…

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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) -0.31 -0.41 -41.37 2 4 1 59 220.314 3 ↓
Hi High (pH 8-9.5) -0.31 -2.48 -10.68 1 4 0 58 219.306 3 ↓

Parameters Provided:

ring.id = 321068
filter.purchasability = annotated
page.format = targets
page.num = 1

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