ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

15934988

Analogs

36383013

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzyl-1,4,5-oxathiazepane 5-benzyl-1,4,5-oxathiazepane

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	2.81	-8.71	0	4	0	47	241.312	2	↓ MOL2 SDF SMILES Flexibase

15934990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(4-bromophenyl)methyl]-6-butyl-1,4,5-oxathiazepane (6S)-5-[(4-bromophenyl)methyl]-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	6.23	-9.26	0	4	0	47	376.316	5	↓ MOL2 SDF SMILES Flexibase

15934995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(4-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane (6S)-5-[(4-chlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	7.8	-9.52	0	4	0	47	371.93	4	↓ MOL2 SDF SMILES Flexibase

15934996

Analogs

15934997

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-5-(o-tolylmethyl)-1,4,5-oxathiazepane (6R)-6-ethyl-5-(o-tolylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	4.54	-9.54	0	4	0	47	283.393	3	↓ MOL2 SDF SMILES Flexibase

15934997

Analogs

15934996

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-ethyl-5-(o-tolylmethyl)-1,4,5-oxathiazepane (6S)-6-ethyl-5-(o-tolylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	4.89	-10.36	0	4	0	47	283.393	3	↓ MOL2 SDF SMILES Flexibase

15934998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane (6S)-5-[(2-fluorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	4.78	-7.96	0	4	0	47	301.383	4	↓ MOL2 SDF SMILES Flexibase

15934999

Analogs

32206579

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 5-[(2,4-dichlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	3.64	-8.01	0	4	0	47	310.202	2	↓ MOL2 SDF SMILES Flexibase

15935000

Analogs

32133690

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(m-tolylmethyl)-1,4,5-oxathiazepane 5-(m-tolylmethyl)-1,4,5-oxathiaz…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	3.48	-8.77	0	4	0	47	255.339	2	↓ MOL2 SDF SMILES Flexibase

15935006

Analogs

15935007

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(2,4-dichlorophenyl)methyl]-6-sec-butyl-1,4,5-oxathiazepane (6S)-5-[(2,4-dichlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	6.23	-8.34	0	4	0	47	366.31	4	↓ MOL2 SDF SMILES Flexibase

15935007

Analogs

15935006

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(2,4-dichlorophenyl)methyl]-6-sec-butyl-1,4,5-oxathiazepane (6S)-5-[(2,4-dichlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	6.41	-7.92	0	4	0	47	366.31	4	↓ MOL2 SDF SMILES Flexibase

15935011

Analogs

15935012
15933986

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-(p-tolylmethyl)-6-sec-butyl-1,4,5-oxathiazepane (6S)-5-(p-tolylmethyl)-6-sec-but…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	5.87	-8.75	0	4	0	47	311.447	4	↓ MOL2 SDF SMILES Flexibase

15935012

Analogs

15933986

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-(p-tolylmethyl)-6-sec-butyl-1,4,5-oxathiazepane (6S)-5-(p-tolylmethyl)-6-sec-but…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	5.89	-8.8	0	4	0	47	311.447	4	↓ MOL2 SDF SMILES Flexibase

15935015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-butyl-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane (6S)-6-butyl-5-[(2-fluorophenyl)…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	5.57	-7.9	0	4	0	47	315.41	5	↓ MOL2 SDF SMILES Flexibase

15935016

Analogs

15935017

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(2-fluorophenyl)methyl]-6-sec-butyl-1,4,5-oxathiazepane (6S)-5-[(2-fluorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	5.11	-7.79	0	4	0	47	315.41	4	↓ MOL2 SDF SMILES Flexibase

15935017

Analogs

15935016

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(2-fluorophenyl)methyl]-6-sec-butyl-1,4,5-oxathiazepane (6S)-5-[(2-fluorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	5.14	-7.77	0	4	0	47	315.41	4	↓ MOL2 SDF SMILES Flexibase

15935018

Analogs

15935019

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-5-[(4-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane (6R)-5-[(4-chlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	4.63	-9.41	0	4	0	47	303.811	3	↓ MOL2 SDF SMILES Flexibase

15935019

Analogs

15935018

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(4-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane (6S)-5-[(4-chlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	4.67	-9.31	0	4	0	47	303.811	3	↓ MOL2 SDF SMILES Flexibase

15935021

Analogs

15935022
15935038
15935039

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-5-(p-tolylmethyl)-1,4,5-oxathiazepane (6R)-6-ethyl-5-(p-tolylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	4.79	-9.37	0	4	0	47	283.393	3	↓ MOL2 SDF SMILES Flexibase

15935022

Analogs

15935038
15935039
15935021

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-ethyl-5-(p-tolylmethyl)-1,4,5-oxathiazepane (6S)-6-ethyl-5-(p-tolylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	4.82	-9.21	0	4	0	47	283.393	3	↓ MOL2 SDF SMILES Flexibase

15935030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane (6S)-5-[(4-bromophenyl)methyl]-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	5.48	-9.14	0	4	0	47	362.289	4	↓ MOL2 SDF SMILES Flexibase

15935037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-butyl-5-[(3-chlorophenyl)methyl]-1,4,5-oxathiazepane (6S)-6-butyl-5-[(3-chlorophenyl)…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.55	6.13	-8.28	0	4	0	47	331.865	5	↓ MOL2 SDF SMILES Flexibase

15935038

Analogs

15935039
15935021

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-5-benzyl-6-ethyl-1,4,5-oxathiazepane (6R)-5-benzyl-6-ethyl-1,4,5-oxat…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	4.12	-9.35	0	4	0	47	269.366	3	↓ MOL2 SDF SMILES Flexibase

15935039

Analogs

15935021

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-benzyl-6-ethyl-1,4,5-oxathiazepane (6S)-5-benzyl-6-ethyl-1,4,5-oxat…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	4.15	-9.23	0	4	0	47	269.366	3	↓ MOL2 SDF SMILES Flexibase

15935040

Analogs

15935041

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane (6R)-6-ethyl-5-[(4-fluorophenyl)…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	4.18	-9.92	0	4	0	47	287.356	3	↓ MOL2 SDF SMILES Flexibase

15935041

Analogs

15935040

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-ethyl-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane (6S)-6-ethyl-5-[(4-fluorophenyl)…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	4.21	-9.84	0	4	0	47	287.356	3	↓ MOL2 SDF SMILES Flexibase

15935043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane (6S)-5-benzyl-6-propyl-1,4,5-oxa…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	4.86	-9.12	0	4	0	47	283.393	4	↓ MOL2 SDF SMILES Flexibase

15935045

Analogs

15935046

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane (6R)-6-ethyl-5-[[3-(trifluoromet…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	5.14	-11.96	0	4	0	47	337.363	4	↓ MOL2 SDF SMILES Flexibase

15935046

Analogs

15935045

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane (6S)-6-ethyl-5-[[3-(trifluoromet…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	5.17	-8.73	0	4	0	47	337.363	4	↓ MOL2 SDF SMILES Flexibase

15935144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,10bR)-1-[(2-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(2-fluorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	6.42	-10.05	0	4	0	47	347.411	2	↓ MOL2 SDF SMILES Flexibase

15935149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(3-chlorophenyl)methyl]-6-isopropyl-1,4,5-oxathiazepane (6S)-5-[(3-chlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	5.13	-7.97	0	4	0	47	317.838	3	↓ MOL2 SDF SMILES Flexibase

15935151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(4-chlorophenyl)methyl]-6-isopropyl-1,4,5-oxathiazepane (6S)-5-[(4-chlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	5.13	-8.9	0	4	0	47	317.838	3	↓ MOL2 SDF SMILES Flexibase

15935165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,10bR)-1-[(4-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(4-fluorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	6.41	-8.64	0	4	0	47	347.411	2	↓ MOL2 SDF SMILES Flexibase

15935257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(3-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane (6S)-5-[(3-chlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	7.8	-10.99	0	4	0	47	371.93	4	↓ MOL2 SDF SMILES Flexibase

15935274

Analogs

15937240

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane (6S)-5-benzyl-6-phenyl-1,4,5-oxa…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	5.76	-8.49	0	4	0	47	317.41	3	↓ MOL2 SDF SMILES Flexibase

15935278

Analogs

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Popular Name: (6S)-6-butyl-5-(p-tolylmethyl)-1,4,5-oxathiazepane (6S)-6-butyl-5-(p-tolylmethyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	6.28	-9.2	0	4	0	47	311.447	5	↓ MOL2 SDF SMILES Flexibase

15935334

Analogs

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Popular Name: (5aS,10bR)-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathi (5aS,10bR)-1-[[3-(trifluoromethy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	7.36	-9.29	0	4	0	47	397.418	3	↓ MOL2 SDF SMILES Flexibase

15937141

Analogs

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Popular Name: (5aS,10bR)-1-[(3-fluorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(3-fluorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	6.41	-9.2	0	4	0	47	347.411	2	↓ MOL2 SDF SMILES Flexibase

15937151

Analogs

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Popular Name: (5aS,10bR)-1-[(4-chlorophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(4-chlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	6.85	-8.24	0	4	0	47	363.866	2	↓ MOL2 SDF SMILES Flexibase

15937160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-butyl-5-[(3-nitrophenyl)methyl]-1,4,5-oxathiazepane (6S)-6-butyl-5-[(3-nitrophenyl)m…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	6.32	-11.07	0	7	0	92	342.417	6	↓ MOL2 SDF SMILES Flexibase

15937191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,10bR)-1-[(2-bromophenyl)methyl]-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-[(2-bromophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	6.87	-8.68	0	4	0	47	408.317	2	↓ MOL2 SDF SMILES Flexibase

15937230

Analogs

15937254
15937307

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,10bR)-1-benzyl-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-benzyl-4,5a,6,10b-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	6.43	-8.5	0	4	0	47	329.421	2	↓ MOL2 SDF SMILES Flexibase

15937233

Analogs

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Popular Name: (6S)-6-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-[[3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.56	8.28	-12.35	0	4	0	47	405.482	5	↓ MOL2 SDF SMILES Flexibase

15937240

Analogs

15935274

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-phenyl-5-(p-tolylmethyl)-1,4,5-oxathiazepane (6S)-6-phenyl-5-(p-tolylmethyl)-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	6.44	-8.49	0	4	0	47	331.437	3	↓ MOL2 SDF SMILES Flexibase

15937244

Analogs

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Popular Name: (6S)-6-(cyclohexylmethyl)-5-(o-tolylmethyl)-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-(o-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	7.56	-10.7	0	4	0	47	351.512	4	↓ MOL2 SDF SMILES Flexibase

15937247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(cyclohexylmethyl)-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane (6S)-6-(cyclohexylmethyl)-5-[(3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	7.35	-12.02	0	4	0	47	355.475	4	↓ MOL2 SDF SMILES Flexibase

15937254

Analogs

15937307
15937230

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,10bR)-1-(o-tolylmethyl)-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-(o-tolylmethyl)-4,5…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	6.77	-8.12	0	4	0	47	343.448	2	↓ MOL2 SDF SMILES Flexibase

15937275

Analogs

15937276

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(4-bromophenyl)methyl]-6-sec-butyl-1,4,5-oxathiazepane (6S)-5-[(4-bromophenyl)methyl]-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	5.82	-8.7	0	4	0	47	376.316	4	↓ MOL2 SDF SMILES Flexibase

15937276

Analogs

15937275

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-[(4-bromophenyl)methyl]-6-sec-butyl-1,4,5-oxathiazepane (6S)-5-[(4-bromophenyl)methyl]-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	5.84	-8.74	0	4	0	47	376.316	4	↓ MOL2 SDF SMILES Flexibase

15937278

Analogs

15937342

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane (6S)-5-benzyl-6-(cyclohexylmethy…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.69	7.28	-9.41	0	4	0	47	337.485	4	↓ MOL2 SDF SMILES Flexibase

15937307

Analogs

15937230

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,10bR)-1-(p-tolylmethyl)-4,5a,6,10b-tetrahydro-3H-indeno[1,2-f][1,4,5]oxathiazepine (5aS,10bR)-1-(p-tolylmethyl)-4,5…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.09	-8.48	0	4	0	47	343.448	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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