Compounds

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA11226

Name:
(S)-2-(2-Acetylsulfanylmethyl-3-phenyl-butyrylamino)-3-(4-hydroxy-phenyl)-pShow More⌵

Mol. Formula:
C29H31NO5S

M.W.:
505.64

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
92.70

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA274554

Name:
(S)-3-(4-Acetoxy-phenyl)-2-[2-acetylsulfanylmethyl-3-(4-fluoro-phenyl)-butyShow More⌵

Mol. Formula:
C31H32FNO6S

M.W.:
565.66

Type:
Small molecule

AlogP:
5.22

Polar Surface Area:
98.77

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA266627

Name:
(S)-2-[2-(Adamantane-1-carbonylsulfanylmethyl)-3-phenyl-butyrylamino]-propiShow More⌵

Mol. Formula:
C32H39NO4S

M.W.:
533.73

4 activity values

Type:
Small molecule

AlogP:
6.13

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA11111

Name:
(S)-2-(2-Acetylsulfanylmethyl-3-phenyl-butyrylamino)-hexanoic acid benzyl eShow More⌵

Mol. Formula:
C26H33NO4S

M.W.:
455.62

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA11351

Name:
(S)-2-[2-(Adamantane-1-carbonylsulfanylmethyl)-3-phenyl-butyrylamino]-propiShow More⌵

Mol. Formula:
C25H33NO4S

M.W.:
443.61

4 activity values

Type:
Small molecule

AlogP:
4.47

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA11412

Name:
(S)-2-(2-Benzoylsulfanylmethyl-3-phenyl-butyrylamino)-propionic acid

Mol. Formula:
C21H23NO4S

M.W.:
385.49

9 activity values

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA11726

Name:
(S)-2-(2-Benzoylsulfanylmethyl-3-phenyl-butyrylamino)-butyric acid

Mol. Formula:
C22H25NO4S

M.W.:
399.51

7 activity values

Type:
Small molecule

AlogP:
3.96

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA11906

Name:
(S)-2-[2-Acetylsulfanylmethyl-3-(3,4-difluoro-phenyl)-butyrylamino]-propionShow More⌵

Mol. Formula:
C23H25F2NO4S

M.W.:
449.52

Type:
Small molecule

AlogP:
4.21

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA11353

Name:
(S)-2-(2-Benzoylsulfanylmethyl-3-phenyl-butyrylamino)-pentanoic acid

Mol. Formula:
C23H27NO4S

M.W.:
413.54

7 activity values

Type:
Small molecule

AlogP:
4.35

Polar Surface Area:
83.47

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA274675

Name:
(S)-3-(4-Acetoxy-phenyl)-2-[2-acetylsulfanylmethyl-3-(4-methoxy-phenyl)-butShow More⌵

Mol. Formula:
C32H35NO7S

M.W.:
577.70

Type:
Small molecule

AlogP:
5.09

Polar Surface Area:
108.00

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA11494

Name:
(S)-3-(4-Acetoxy-phenyl)-2-[2-acetylsulfanylmethyl-3-(3,4-difluoro-phenyl)-Show More⌵

Mol. Formula:
C31H31F2NO6S

M.W.:
583.65

Type:
Small molecule

AlogP:
5.36

Polar Surface Area:
98.77

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA11273

Name:
(2-Acetylsulfanylmethyl-3-phenyl-butyrylamino)-acetic acid benzyl ester

Mol. Formula:
C22H25NO4S

M.W.:
399.51

Type:
Small molecule

AlogP:
3.55

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA11459

Name:
(S)-2-(2-Acetylsulfanylmethyl-3-phenyl-butyrylamino)-propionic acid benzyl Show More⌵

Mol. Formula:
C23H27NO4S

M.W.:
413.54

6 activity values

Type:
Small molecule

AlogP:
3.93

Polar Surface Area:
72.47

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA11578

Name:
(S)-3-(4-Acetoxy-phenyl)-2-(2-acetylsulfanylmethyl-3-phenyl-butyrylamino)-pShow More⌵

Mol. Formula:
C31H33NO6S

M.W.:
547.67

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
98.77

HBA:
7

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA275240

Name:
(S)-2-(2-Acetylsulfanylmethyl-3-phenyl-butyrylamino)-propionic acid

Mol. Formula:
C16H21NO4S

M.W.:
323.41

4 activity values