Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21 |
| MW: | 507.06 |
| Fraction sp3: | 0.3 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 5 |
| TPSA: | 79.37 |
| cLogP: | 4.67 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
tertiary_halide_sulfate
Filter1_2_halo_ether
Filter84_nitrogen_mustard
Hetero_hetero
Alkyl Halide
EDJ-MED-be9e6f63-2
0.827
EDJ-MED-7889e8da-2
0.827
ALP-POS-6f6ae286-4
0.802
EDJ-MED-ede277f6-10
0.784
PET-UNK-ff046148-4
0.768
PET-UNK-615ad708-5
0.765
PET-UNK-ff046148-1
0.765
PET-UNK-615ad708-2
0.765
PET-UNK-03fd2068-4
0.758
PET-UNK-ff046148-3
0.738
BEN-DND-f06bfa8e-3
0.686
ALP-POS-6f6ae286-6
0.686
EDJ-MED-be9e6f63-4
0.680
EDJ-MED-7889e8da-4
0.680
EDJ-MED-ede277f6-1
0.670
MAT-POS-81ae2990-3
0.654
MAT-POS-5cd9ea36-9
0.651
MAT-POS-81ae2990-9
0.648
MAT-POS-b4d6b7fc-9
0.648
MAT-POS-5c19d660-1
0.645
XIA-UNK-c8ef6831-1
0.639
ALP-POS-395d3f9b-1
0.639
EDJ-MED-7889e8da-6
0.636
EDJ-MED-378a25ea-9
0.636
MAT-POS-81ae2990-6
0.636
MAT-POS-5cd9ea36-10
0.636
MAT-POS-dd1fff26-1
0.636
MAT-POS-dd1fff26-2
0.636
EDJ-MED-378a25ea-18
0.634
ALP-POS-6f6ae286-5
0.632
EDJ-MED-7889e8da-1
0.632
BEN-DND-f06bfa8e-2
0.632
EDJ-MED-0186a59b-1
0.632
EDJ-MED-378a25ea-11
0.631
MAT-POS-dc2604c4-1
0.630
MAT-POS-e194df51-1
0.630
MAT-POS-e194df51-2
0.630
JOH-SUS-07b743f6-6
0.630
PET-UNK-94036022-1
0.630
XIA-UNK-284f966f-1
0.630
PET-UNK-94036022-8
0.630
MAT-POS-22373164-1
0.628
EDJ-MED-be9e6f63-3
0.625
EDJ-MED-be9e6f63-1
0.625
MAT-POS-c7726e07-8
0.625
EDJ-MED-378a25ea-25
0.625
MAT-POS-c7726e07-7
0.625
EDJ-MED-ede277f6-7
0.624
MAT-POS-5cd9ea36-8
0.622
EDJ-MED-378a25ea-1
0.619
EDJ-MED-378a25ea-21
0.619
EDJ-MED-76744c27-4
0.618
ALF-EVA-07677224-7
0.618
ALF-EVA-07677224-9
0.618
MAT-POS-bf364d7a-8
0.618
JOH-SUS-07b743f6-3
0.618
MAT-POS-bf364d7a-7
0.618
MAT-POS-22373164-4
0.617
BRU-THA-d60fe444-1
0.615
EDJ-MED-378a25ea-7
0.614
EDJ-MED-4f4dd660-2
0.614
MAT-POS-22373164-2
0.614
EDJ-MED-378a25ea-23
0.614
JOH-SUS-07b743f6-1
0.613
MAT-POS-4223bc15-12
0.613
EDJ-MED-378a25ea-27
0.612
MAT-POS-4223bc15-6
0.612
EDJ-MED-ede277f6-12
0.611
PET-UNK-af70882d-4
0.607
ALP-POS-07e1ed01-1
0.607
MAT-POS-dc2604c4-2
0.607
MAT-POS-dc2604c4-3
0.607
JOH-SUS-07b743f6-2
0.607
MAT-POS-777f5926-4
0.607
MAT-POS-777f5926-3
0.607
EDJ-MED-378a25ea-33
0.607
EDJ-MED-ede277f6-4
0.604
EDJ-MED-4f4dd660-4
0.603
EDJ-MED-378a25ea-4
0.603
MAT-POS-22373164-3
0.603
PET-UNK-af70882d-2
0.602
MAT-POS-5cd9ea36-5
0.602
EDJ-MED-378a25ea-29
0.602
PET-UNK-19e211a9-6
0.600
PET-UNK-19e211a9-5
0.600
MAT-POS-bf364d7a-9
0.600
MAT-POS-5cd9ea36-6
0.600
MAT-POS-bf364d7a-10
0.600
EDJ-MED-378a25ea-17
0.598
EDJ-MED-4fff0a85-3
0.598
MAT-POS-bf364d7a-1
0.598
MAT-POS-bf364d7a-2
0.598
EDJ-MED-4f4dd660-6
0.593
EDJ-MED-76744c27-5
0.593
MAT-POS-5cd9ea36-11
0.591
PET-UNK-c6bcc80b-1
0.590
PET-UNK-c6bcc80b-8
0.590
MAT-POS-4223bc15-5
0.589
EDJ-MED-378a25ea-3
0.588
EDJ-MED-378a25ea-31
0.588