ALA3980007Name:
6,7-dihydro-2-(4-cyclohexylphenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C17H22O4S2M.W.:
354.49Type:
Small moleculeAlogP:
3.27Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.82DETAILS
ALA3979946Name:
6,7-dihydro-2-(3-methoxyphenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C12H14O5S2M.W.:
302.37Type:
Small moleculeAlogP:
1.23Polar Surface Area:
77.51HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.82DETAILS
ALA3977579Name:
6,7-dihydro-2-(3-chlorophenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C11H11ClO4S2M.W.:
306.79Type:
Small moleculeAlogP:
1.87Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.79DETAILS
ALA3976401Name:
6,7-dihydro-2-(3-thienyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C9H10O4S3M.W.:
278.38Type:
Small moleculeAlogP:
1.28Polar Surface Area:
68.28HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.78DETAILS
ALA3973948Name:
6,7-dihydro-2-(2-thienyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C9H10O4S3M.W.:
278.38Type:
Small moleculeAlogP:
1.28Polar Surface Area:
68.28HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.78DETAILS- ALA3972601
Name:
6,7-dihydro-2-(3-trifluoromethoxyphenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C12H11F3O5S2M.W.:
356.34Type:
Small moleculeAlogP:
2.12Polar Surface Area:
77.51HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.81DETAILS - ALA3966583
Name:
5,6-dihydro-2-(1-amino-2-phenylethyl)-1,4-dithiin-1,1,4,4,-tetraoxideMol. Formula:
C12H15NO4S2M.W.:
301.39Type:
Small moleculeAlogP:
0.24Polar Surface Area:
94.30HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.86DETAILS -
Type:
Small moleculeAlogP:
2.89Polar Surface Area:
106.61HBA:
6HBD:
1#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.56DETAILS - ALA3958445
Name:
6,7-dihydro-2-(4-phenoxyphenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C17H16O5S2M.W.:
364.44Type:
Small moleculeAlogP:
3.01Polar Surface Area:
77.51HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.84DETAILS - ALA3956728
Name:
5-(4-bromophenyl)-2,3-dihydro-1,4-dithiine 1,1,4,4-tetraoxideMol. Formula:
C10H9BrO4S2M.W.:
337.22Type:
Small moleculeAlogP:
1.59Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.78DETAILS - ALA3955804
Name:
6,7-dihydro-2-(2-methylphenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C12H14O4S2M.W.:
286.37Type:
Small moleculeAlogP:
1.53Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.78DETAILS - ALA3955764
Name:
6,7-dihydro-2-(1-naphthyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C15H14O4S2M.W.:
322.41Type:
Small moleculeAlogP:
2.37Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.81DETAILS -
Type:
Small moleculeAlogP:
1.36Polar Surface Area:
97.38HBA:
5HBD:
1#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.88DETAILS - ALA3944461
Name:
6,7-dihydro-2-(4-fluorophenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C11H11FO4S2M.W.:
290.34Type:
Small moleculeAlogP:
1.36Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.78DETAILS - ALA3943955
Name:
6,7-dihydro-2-(4-ethylphenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C13H16O4S2M.W.:
300.40Type:
Small moleculeAlogP:
1.78Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.83DETAILS - ALA3941767
Name:
6,7-dihydro-2-(4-bromophenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C11H11BrO4S2M.W.:
351.24Type:
Small moleculeAlogP:
1.98Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.78DETAILS -
Type:
Small moleculeAlogP:
2.44Polar Surface Area:
94.58HBA:
6HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.59DETAILS - ALA3941261
Name:
6,7-dihydro-2-(3-iodophenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C11H11IO4S2M.W.:
398.24Type:
Small moleculeAlogP:
1.82Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.68DETAILS - ALA3939021
Name:
6,7-dihydro-2-(2-methoxyphenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C12H14O5S2M.W.:
302.37Type:
Small moleculeAlogP:
1.23Polar Surface Area:
77.51HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.82DETAILS - ALA3934499
Name:
6,7-dihydro-2-(3-bromophenyl)-1,4-dithiepin-1,1,4,4-tetraoxideMol. Formula:
C11H11BrO4S2M.W.:
351.24Type:
Small moleculeAlogP:
1.98Polar Surface Area:
68.28HBA:
4HBD:
---#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
NQED Weighted:
0.78DETAILS
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