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Table 2 Physicochemical properties of the top 10 screened compounds

From: Structural insights into inhibition of PRRSV Nsp4 revealed by structure-based virtual screening, molecular dynamics, and MM-PBSA studies

S.No.

Compound

MW (g/mol)

LogP

HBD

HBA

PSA (2D) (Ă…)

P

VWSA (3D) (Ă…)

1.

ZINC38167083

446.422

3.317

4

4

116.40

45.91

494.66

2.

ZINC16919178

448.518

5.584

0

4

68.28

49.15

579.49

3.

ZINC08792350

488.547

4.32

0

6

67.67

57.27

660.92

4.

ZINC01510656

379.459

4.7

0

2

37.38

43.18

524.87

5.

ZINC08877407

453.535

3.995

0

6

93.14

47.17

667.66

6.

ZINC32124273

464.525

4.578

0

7

82.60

50.46

614.48

7.

ZINC00852708

365.432

4.392

0

2

37.38

41.41

492.81

8.

ZINC01225926

379.459

4.566

0

2

37.38

43.26

527.17

9.

ZINC02116980

477.488

4.828

0

6

97.05

50.01

641.83

10.

ZINC08790125

460.537

4.478

3

2

80.99

53.60

620.08