UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)carbonylmethylBLAHone (5-methyl-6-thia-2-azabicyclo[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) 3.41 1.17 -19.99 0 6 0 68 405.479 2 ↓

Analogs

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Popular Name: (5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)carbonylmethylBLAHone (5-methyl-6-thia-2-azabicyclo[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) 3.41 1.16 -26.13 0 6 0 68 405.479 2 ↓

Analogs

5779962
5779962
4835295
4835295
4835296
4835296

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Popular Name: 1-(5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)-2-[(1-oxido-2-pyridyl)sulfanyl]etha 1-(5-methyl-6-thia-2-azabicyclo[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 0.13 -28.9 0 4 0 45 346.477 3 ↓

Analogs

5779961
5779961
4835295
4835295
4835296
4835296

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Popular Name: 1-(5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)-2-[(1-oxido-2-pyridyl)sulfanyl]etha 1-(5-methyl-6-thia-2-azabicyclo[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 0.1 -28.92 0 4 0 45 346.477 3 ↓

Analogs

6118794
6118794
6118801
6118801

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Popular Name: 1-(5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)-2-(2-nitrophenoxy)-ethanone 1-(5-methyl-6-thia-2-azabicyclo[…

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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) 3.83 2.2 -21.02 0 6 0 75 358.419 4 ↓

Analogs

6118794
6118794
6118801
6118801

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Popular Name: 1-(5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)-2-(2-nitrophenoxy)-ethanone 1-(5-methyl-6-thia-2-azabicyclo[…

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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) 3.83 2.19 -21 0 6 0 75 358.419 4 ↓

Analogs

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Popular Name: [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl] [2-[(2R)-2-methyl-3,4-dihydro-2H…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 11.9 -18.05 0 7 0 84 474.604 5 ↓

Analogs

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Popular Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl] [2-[(2S)-2-methyl-3,4-dihydro-2H…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 11.9 -17.68 0 7 0 84 474.604 5 ↓

Analogs

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Popular Name: 1-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxo-propyl]cinnolin-4-one 1-[3-(3,4-dihydro-2H-1,5-benzoth…

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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) 1.57 10.62 -13.15 0 5 0 55 365.458 3 ↓

Analogs

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Popular Name: (5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)carbonylmethyl (5-methyl-6-thia-2-azabicyclo[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) 3.29 1.59 -11.68 1 7 0 89 430.526 7 ↓

Analogs

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Popular Name: (5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)carbonylmethyl (5-methyl-6-thia-2-azabicyclo[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) 3.29 1.88 -12.58 1 7 0 89 430.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)carbonylmethyl (5-methyl-6-thia-2-azabicyclo[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) 4.66 3.94 -15.19 0 6 0 65 463.502 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)carbonylmethyl (5-methyl-6-thia-2-azabicyclo[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) 4.66 3.95 -15.2 0 6 0 65 463.502 8 ↓

Analogs

11836271
11836271

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Popular Name: (5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)carbonylmethyl (5-methyl-6-thia-2-azabicyclo[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) 2.88 -1.35 -18.41 0 6 0 81 419.524 5 ↓

Analogs

11836270
11836270

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Popular Name: (5-methyl-6-thia-2-azabicyclo[5.4.0]undeca-8,10,12-trien-2-yl)carbonylmethyl (5-methyl-6-thia-2-azabicyclo[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) 2.88 -1.34 -18.48 0 6 0 81 419.524 5 ↓

Analogs

11842100
11842100

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Popular Name: 2-[[(2S)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxy 2-[[(2S)-2-(1,3-benzodioxol-5-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) 5.43 -3.08 -9.59 1 6 0 60 451.544 5 ↓

Analogs

11842099
11842099

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Popular Name: 2-[[(2R)-2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-4-methoxy 2-[[(2R)-2-(1,3-benzodioxol-5-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) 5.43 -3.04 -9.7 1 6 0 60 451.544 5 ↓

Analogs

11981235
11981235

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Popular Name: (2S)-5-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine (2S)-5-[(2,6-difluorophenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.23 2.95 -7.22 0 2 0 12 411.517 4 ↓

Analogs

11981229
11981229

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Popular Name: (2R)-5-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine (2R)-5-[(2,6-difluorophenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.23 1.53 -5.73 0 2 0 12 411.517 4 ↓

Analogs

12034924
12034924

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Popular Name: 3-[[(2S)-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]chromen-4-one 3-[[(2S)-2-(2-fluorophenyl)-8-me…

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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) 5.50 1.1 -16.8 0 4 0 43 447.531 4 ↓

Analogs

12034920
12034920

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Popular Name: 3-[[(2R)-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]chromen-4-one 3-[[(2R)-2-(2-fluorophenyl)-8-me…

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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) 5.50 1.03 -22.26 0 4 0 43 447.531 4 ↓

Analogs

12035678
12035678

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Popular Name: [5-[[(2S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-2-furyl]methanol [5-[[(2S)-2-(3,4,5-trimethoxyphe…

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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) 4.00 -1.94 -14.13 1 6 0 64 441.549 7 ↓

Analogs

12035675
12035675

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Popular Name: [5-[[(2R)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]-2-furyl]methanol [5-[[(2R)-2-(3,4,5-trimethoxyphe…

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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) 4.00 -1.91 -12.44 1 6 0 64 441.549 7 ↓

Analogs

12036251
12036251

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Popular Name: 2-methoxy-6-[[(2S)-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol 2-methoxy-6-[[(2S)-2-(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) 5.12 -1.84 -9.35 1 4 0 42 407.535 5 ↓

Analogs

12036247
12036247

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Popular Name: 2-methoxy-6-[[(2R)-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenol 2-methoxy-6-[[(2R)-2-(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) 5.12 -1.86 -11.14 1 4 0 42 407.535 5 ↓

Analogs

12038029
12038029

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Popular Name: (2S)-2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (2S)-2-(3,4-difluorophenyl)-8-me…

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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) 5.89 3.06 -9.4 0 2 0 12 417.443 6 ↓

Analogs

12038026
12038026

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Popular Name: (2R)-2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (2R)-2-(3,4-difluorophenyl)-8-me…

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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) 5.89 2.99 -10.61 0 2 0 12 417.443 6 ↓

Analogs

12038479
12038479

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine (2R)-2-(1,3-benzodioxol-5-yl)-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) 5.30 0.11 -5.52 0 3 0 22 353.487 3 ↓

Analogs

12038477
12038477

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine (2S)-2-(1,3-benzodioxol-5-yl)-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) 5.30 0 -5.69 0 3 0 22 353.487 3 ↓

Analogs

12040404
12040404

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Popular Name: (2S)-5-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (2S)-5-(1,3-benzodioxol-5-ylmeth…

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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) 5.46 -1.08 -9.48 0 4 0 31 405.519 4 ↓

Analogs

12040402
12040402

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Popular Name: (2R)-5-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (2R)-5-(1,3-benzodioxol-5-ylmeth…

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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) 5.46 -1.04 -8.97 0 4 0 31 405.519 4 ↓

Analogs

12041376
12041376

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Popular Name: (2S)-5-propyl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (2S)-5-propyl-2-(3,4,5-trimethox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.65 0.39 -9.09 0 4 0 31 373.518 6 ↓

Analogs

12041373
12041373

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Popular Name: (2R)-5-propyl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (2R)-5-propyl-2-(3,4,5-trimethox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.65 0.34 -8.25 0 4 0 31 373.518 6 ↓

Analogs

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Popular Name: 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl] 2-[1-(3-chlorophenyl)tetrazol-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) 4.31 11.82 -10.5 0 6 0 64 431.974 4 ↓

Analogs

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Popular Name: 2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl] 2-[1-(3-chlorophenyl)tetrazol-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) 4.31 11.84 -10.43 0 6 0 64 431.974 4 ↓

Analogs

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Popular Name: 2-(2-iminothiazol-3-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone 2-(2-iminothiazol-3-yl)-1-[(2R)-…

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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) -1.27 9.13 -29.22 2 4 1 50 320.463 2 ↓

Analogs

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Popular Name: 2-(2-iminothiazol-3-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone 2-(2-iminothiazol-3-yl)-1-[(2S)-…

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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) -1.27 9.12 -27.82 2 4 1 50 320.463 2 ↓

Analogs

12212844
12212844

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Popular Name: (2S)-5-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine (2S)-5-[(2,3-dimethoxyphenyl)met…

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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) 5.82 2.19 -7.45 0 4 0 31 435.589 6 ↓

Analogs

12212842
12212842

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Popular Name: (2R)-5-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine (2R)-5-[(2,3-dimethoxyphenyl)met…

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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) 5.82 1.55 -7.65 0 4 0 31 435.589 6 ↓

Analogs

12213514
12213514

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Popular Name: (2S)-5-(3-furylmethyl)-2-(4-methoxy-3-methyl-phenyl)-3,4-dihydro-2H-1,5-benzothiazepine (2S)-5-(3-furylmethyl)-2-(4-meth…

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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) 4.92 0.97 -6.77 0 3 0 26 365.498 4 ↓

Analogs

12213511
12213511

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Popular Name: (2R)-5-(3-furylmethyl)-2-(4-methoxy-3-methyl-phenyl)-3,4-dihydro-2H-1,5-benzothiazepine (2R)-5-(3-furylmethyl)-2-(4-meth…

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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) 4.92 0.95 -6.8 0 3 0 26 365.498 4 ↓

Analogs

12217253
12217253

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Popular Name: (2S)-5-[[(1R)-1-cyclohex-3-enyl]methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazep (2S)-5-[[(1R)-1-cyclohex-3-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) 6.40 1.41 -4.32 0 2 0 12 379.569 4 ↓

Analogs

12217252
12217252

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Popular Name: (2R)-5-[[(1R)-1-cyclohex-3-enyl]methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazep (2R)-5-[[(1R)-1-cyclohex-3-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) 6.40 1.41 -4.66 0 2 0 12 379.569 4 ↓

Analogs

12217439
12217439

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Popular Name: (2S)-2-(3,4-difluorophenyl)-5-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (2S)-2-(3,4-difluorophenyl)-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) 4.11 -0.57 -14.02 1 3 0 32 371.456 3 ↓

Analogs

12217438
12217438

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Popular Name: (2R)-2-(3,4-difluorophenyl)-5-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine (2R)-2-(3,4-difluorophenyl)-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) 4.11 -0.47 -9.25 1 3 0 32 371.456 3 ↓

Analogs

12217745
12217745

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Popular Name: (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benz (2S)-5-[(2,3-dimethoxyphenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.26 4.1 -11.3 0 4 0 31 489.559 7 ↓

Analogs

12217744
12217744

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Popular Name: (2R)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benz (2R)-5-[(2,3-dimethoxyphenyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.26 2.39 -10.8 0 4 0 31 489.559 7 ↓

Analogs

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Popular Name: [2-(difluoromethoxy)-3-methoxy-phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methano [2-(difluoromethoxy)-3-methoxy-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) 4.88 10.46 -13.63 0 4 0 39 379.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(difluoromethoxy)-3-methoxy-phenyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methano [2-(difluoromethoxy)-3-methoxy-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) 4.88 10.19 -12.55 0 4 0 39 379.428 4 ↓

Analogs

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Popular Name: 2-methyl-5-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]isoindoline-1,3-dione 2-methyl-5-[(2R)-2-methyl-3,4-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) 3.52 9.47 -10.45 0 5 0 59 366.442 1 ↓

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Structural Results Found: (before additional filtering)

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