Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21 |
MW: | 374.05 |
Fraction sp3: | 0.22 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 60.45 |
cLogP: | 4.21 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-29afea89-2
PET-UNK-0df12184-5
1.000
PET-UNK-0df12184-1
0.736
MAR-UCB-fd2e172f-43
0.685
MAR-UCB-fd2e172f-28
0.677
PET-UNK-f4e47ebd-19
0.674
MAR-UCB-fd2e172f-31
0.670
PET-UNK-f4e47ebd-17
0.659
EDJ-MED-611d11e7-10
0.659
MAT-POS-a5ef2d74-3
0.659
PET-UNK-81b485b5-4
0.656
PET-UNK-81b485b5-18
0.656
PET-UNK-b38839dc-18
0.656
MAR-UCB-fd2e172f-41
0.656
PET-UNK-0df12184-2
0.656
EDG-MED-0e5afe9d-3
0.648
EDJ-MED-d08626de-2
0.648
PET-UNK-29afea89-2
0.648
EDJ-MED-d08626de-1
0.648
MAT-POS-a5ef2d74-2
0.641
EDJ-MED-611d11e7-4
0.641
MAT-POS-ec6d90b7-4
0.641
MAT-POS-96f51285-1
0.638
MAT-POS-24589f88-1
0.638
ALP-POS-6f6ae286-3
0.638
EDJ-MED-611d11e7-7
0.638
PET-UNK-5d7c542f-1
0.638
PET-UNK-b38839dc-19
0.632
PET-UNK-f4e47ebd-18
0.632
PET-UNK-ab76d8f6-6
0.624
PET-UNK-ee8352fa-1
0.621
EDJ-MED-ee742daa-1
0.615
EDJ-MED-611d11e7-1
0.615
PET-UNK-b38839dc-20
0.615
MAR-UCB-fd2e172f-13
0.615
MAT-POS-96f51285-2
0.615
ALP-POS-5de921e7-1
0.611
PET-UNK-5d7c542f-2
0.608
PET-UNK-ee8352fa-2
0.608
PET-UNK-ee8352fa-3
0.608
MAR-UCB-fd2e172f-27
0.606
ALP-POS-93b3621f-3
0.602
ALP-POS-93b3621f-4
0.602
PET-UNK-a7639856-2
0.596
ALF-EVA-82cf4849-8
0.596
MAR-UCB-fd2e172f-22
0.596
MAR-UCB-fd2e172f-25
0.596
MAR-UCB-fd2e172f-21
0.591
EDG-MED-10fcb19e-2
0.590
EDG-MED-10fcb19e-3
0.590
ALF-EVA-82cf4849-11
0.590
PET-UNK-a7639856-1
0.590
EDG-MED-10fcb19e-1
0.590
EDJ-MED-6bf93aa8-1
0.590
PET-UNK-0df12184-3
0.589
ALF-EVA-82cf4849-13
0.584
MIC-UNK-7f86385f-1
0.584
EDJ-MED-1b46f08e-1
0.584
MAR-UCB-fd2e172f-14
0.583
PET-UNK-0df12184-4
0.579
JOH-UNI-99d163e5-2
0.579
ALP-POS-e6e0c683-2
0.579
MAR-UCB-fd2e172f-16
0.579
PET-UNK-c761fc18-5
0.579
EDG-MED-10fcb19e-5
0.578
ALP-POS-e6e0c683-1
0.573
MAR-UCB-fd2e172f-2
0.573
ALF-EVA-82cf4849-12
0.573
MIC-UNK-7f86385f-2
0.573
MIC-UNK-7f86385f-3
0.571
PET-UNK-a7639856-3
0.567
JOH-UNI-6e27fddc-1
0.567
MAR-UCB-fd2e172f-36
0.567
MAR-UCB-fd2e172f-29
0.567
PET-UNK-c65ea24c-18
0.567
MAR-UCB-fd2e172f-20
0.567
PET-UNK-c761fc18-1
0.567
MAR-UCB-fd2e172f-34
0.567
MAR-UCB-fd2e172f-18
0.566
MAR-UCB-fd2e172f-19
0.564
MAR-UCB-fd2e172f-23
0.562
JOH-UNI-99d163e5-6
0.561
MAR-UCB-fd2e172f-35
0.561
ALP-POS-5de921e7-5
0.559
MIC-UNK-7f86385f-4
0.557
MAR-UCB-fd2e172f-26
0.556
PET-UNK-c65ea24c-6
0.556
MIC-UNK-7f86385f-5
0.551
ALF-EVA-82cf4849-4
0.551
PET-UNK-f9b7ae87-3
0.551
MAR-UCB-fd2e172f-32
0.551
MAR-UCB-fd2e172f-40
0.551
MAR-UCB-fd2e172f-12
0.550
PET-UNK-c65ea24c-12
0.549
MAR-UCB-fd2e172f-38
0.545
ALP-POS-5de921e7-2
0.545
MAR-UCB-fd2e172f-30
0.539
MAR-UCB-fd2e172f-10
0.535
MAR-UCB-fd2e172f-15
0.535
ALP-POS-5de921e7-6
0.532
MAR-UCB-fd2e172f-1
0.525