Compounds

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
63.68

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA423778

Name:
N-((S)-1-Mercaptomethyl-2-phenyl-ethyl)-acetamide

Mol. Formula:
C11H15NOS

M.W.:
209.31

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
29.10

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA348830

Name:
(S)-2-((S)-1-Mercaptomethyl-2-phenyl-ethylcarbamoy
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Mol. Formula:
C22H26N2O3S

M.W.:
398.53

Type:
Small molecule

AlogP:
3.44

Polar Surface Area:
58.64

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA164531

Name:
((R)-1-Mercaptomethyl-2-phenyl-ethyl)-carbamic aci
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Mol. Formula:
C17H19NO2S

M.W.:
301.41

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
38.33

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA161635

Name:
((S)-1-Mercaptomethyl-2-phenyl-ethyl)-carbamic aci
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Mol. Formula:
C17H19NO2S

M.W.:
301.41

Type:
Small molecule

AlogP:
3.45

Polar Surface Area:
38.33

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA164485

Name:
((S)-1-Hydroxymethyl-2-phenyl-ethyl)-carbamic acid
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Cas Number:
6372-14-1

Mol. Formula:
C17H19NO3

M.W.:
285.34

9 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
58.56

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA352899

Name:
N-((S)-1-Mercaptomethyl-2-phenyl-ethyl)-benzamide

Mol. Formula:
C16H17NOS

M.W.:
271.39

Type:
Small molecule

AlogP:
2.96

Polar Surface Area:
29.10

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA164463

Name:
((R)-1-Hydroxymethyl-2-phenyl-ethyl)-carbamic acid
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Cas Number:
58917-85-4

Mol. Formula:
C17H19NO3

M.W.:
285.34

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
58.56

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA119515

Name:
2,3-Dioxo-2,3-dihydro-indole-1-carboxylic acid ben
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Mol. Formula:
C16H11NO4

M.W.:
281.27

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
63.68

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA262511

Name:
1-Benzoyl-pyrrolidine-2-carboxylic acid ((S)-1-(R)
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Mol. Formula:
C22H24N2O3

M.W.:
364.44

Type:
Small molecule

AlogP:
2.42

Polar Surface Area:
61.94

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA97740

Name:
(S)-2-(R)-Oxiranyl-3-phenyl-propionic acid methyl
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Mol. Formula:
C12H14O3

M.W.:
206.24

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
38.83

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA88040

Name:
3-Benzyl-tetrahydro-pyran-2-one

Mol. Formula:
C12H14O2

M.W.:
190.24

Type:
Small molecule

AlogP:
2.18

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA307448

Name:
6-Iodomethylene-4-phenyl-tetrahydro-pyran-2-one

Mol. Formula:
C12H11IO2

M.W.:
314.12

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA310682

Name:
6-Iodomethylene-5-phenyl-tetrahydro-pyran-2-one

Mol. Formula:
C12H11IO2

M.W.:
314.12

2 unique targets

Type:
Small molecule

AlogP:
3.38

Polar Surface Area:
26.30

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA308321

Name:
N-((E)-(S)-1-Benzyl-4-chloro-but-2-enyl)-acetamide

Mol. Formula:
C13H16ClNO

M.W.:
237.73

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA73547

Name:
[((E)-(S)-1-Benzyl-4-fluoro-but-2-enylcarbamoyl)-m
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Mol. Formula:
C21H23FN2O3

M.W.:
370.42

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
67.43

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA308013

Name:
({[((E)-(S)-1-Benzyl-4-fluoro-but-2-enylcarbamoyl)
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Mol. Formula:
C23H26FN3O4

M.W.:
427.48