Compounds

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
166.14

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA252148

Name:
macrolactin Q

Mol. Formula:
C30H44O10

M.W.:
564.67

Type:
Small molecule

AlogP:
1.52

Polar Surface Area:
166.14

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA399435

Name:
macrolactinn P

Mol. Formula:
C31H46O10

M.W.:
578.70

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
166.14

HBA:
10

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA399664

Name:
macrolactin O

Mol. Formula:
C30H44O10

M.W.:
564.67

Type:
Small molecule

AlogP:
1.95

Polar Surface Area:
162.98

HBA:
10

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

3,4-Dihydro-3-oxo-2H-(1,4)-benzothiazin-2-ylacetic acid

Name:
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid

Mol. Formula:
C10H9NO3S

M.W.:
223.25

13 activity values

10 unique targets

Type:
Small molecule

AlogP:
1.57

Polar Surface Area:
66.40

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA287497

Name:
N-Hydroxy-2-(4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetamidShow More⌵

Mol. Formula:
C11H12N2O3S

M.W.:
252.29

Type:
Small molecule

AlogP:
1.02

Polar Surface Area:
69.64

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA36140

Name:
N-Hydroxy-2-[4-(3-methyl-butyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-ylShow More⌵

Mol. Formula:
C15H20N2O3S

M.W.:
308.40

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
69.64

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA36605

Name:
N-Hydroxy-2-(3-oxo-4-phenethyl-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetaShow More⌵

Mol. Formula:
C18H18N2O3S

M.W.:
342.42

Type:
Small molecule

AlogP:
2.63

Polar Surface Area:
69.64

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA38016

Name:
2-[4-(2-[1,3]Dioxolan-2-yl-ethyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-Show More⌵

Mol. Formula:
C15H18N2O5S

M.W.:
338.39

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
88.10

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA36229

Name:
N-Hydroxy-2-[4-(2-methoxy-ethyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yShow More⌵

Mol. Formula:
C13H16N2O4S

M.W.:
296.35

Type:
Small molecule

AlogP:
1.04

Polar Surface Area:
78.87

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA287061

Name:
2-(4-Cyanomethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-hydroxy-aceShow More⌵

Mol. Formula:
C12H11N3O3S

M.W.:
277.31

Type:
Small molecule

AlogP:
0.91

Polar Surface Area:
93.43

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanohydrazide

Name:
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid hydrazide

Mol. Formula:
C10H11N3O2S

M.W.:
237.28

Type:
Small molecule

AlogP:
0.48

Polar Surface Area:
84.22

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA417683

Name:
N-Hydroxy-2-[3-oxo-4-(pyridin-2-ylcarbamoylmethyl)-3,4-dihydro-2H-benzo[1,4Show More⌵

Mol. Formula:
C17H16N4O4S

M.W.:
372.41

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
111.63

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA34426

Name:
N-Hydroxy-2-[1-(3-methyl-butyl)-2-oxo-1,2,3,4-tetrahydro-quinolin-3-yl]-aceShow More⌵

Mol. Formula:
C16H22N2O3

M.W.:
290.36

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
69.64

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA38164

Name:
N-Methoxy-2-(3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetamide

Mol. Formula:
C11H12N2O3S

M.W.:
252.29

Type:
Small molecule

AlogP:
1.17

Polar Surface Area:
67.43

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA38162

Name:
N-Methoxy-N-methyl-2-(3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetamidShow More⌵

Mol. Formula:
C12H14N2O3S

M.W.:
266.32

Type:
Small molecule

AlogP:
1.51

Polar Surface Area:
58.64

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA38371

Name:
N-Hydroxy-2-(1,1,3-trioxo-1,2,3,4-tetrahydro-1lambda*6*-benzo[1,4]thiazin-2Show More⌵

Mol. Formula:
C10H10N2O5S

M.W.:
270.27

Type:
Small molecule

AlogP:
-0.32

Polar Surface Area:
112.57

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA37522

Name:
N-Hydroxy-2-(2-oxo-1,2,3,4-tetrahydro-quinolin-3-yl)-acetamide

Mol. Formula:
C11H12N2O3

M.W.:
220.23

Type:
Small molecule

AlogP:
0.69

Polar Surface Area:
78.43

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA37719

Name:
N-Hydroxy-2-(3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetamide

Mol. Formula:
C10H10N2O3S

M.W.:
238.27

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.99

Polar Surface Area:
78.43

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA34538

Name:
N-Hydroxy-2-[4-(4-methyl-pentyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yShow More⌵

Mol. Formula:
C16H22N2O3S

M.W.:
322.43