Molecular Properties | |
SMILES: | COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cc1F |
MW: | 528.1 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 112.39 |
cLogP: | 4.21 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
PET-UNK-19e211a9-6
0.778
PET-UNK-b38839dc-7
0.755
EDJ-MED-be9e6f63-1
0.743
EDJ-MED-be9e6f63-4
0.740
EDJ-MED-7889e8da-4
0.740
MAT-POS-b4d6b7fc-9
0.738
MAT-POS-81ae2990-9
0.738
PET-UNK-19e211a9-9
0.736
PET-UNK-b38839dc-10
0.733
PET-UNK-c6bcc80b-8
0.732
PET-UNK-c6bcc80b-1
0.732
EDJ-MED-7889e8da-2
0.731
EDJ-MED-be9e6f63-2
0.731
PET-UNK-19e211a9-7
0.730
EDJ-MED-be9e6f63-3
0.712
EDJ-MED-378a25ea-25
0.712
MAT-POS-c7726e07-7
0.712
MAT-POS-c7726e07-8
0.712
EDJ-MED-378a25ea-9
0.709
EDJ-MED-7889e8da-6
0.709
MAT-POS-e194df51-1
0.704
MAT-POS-e194df51-2
0.704
MAT-POS-dc2604c4-1
0.704
EDJ-MED-378a25ea-10
0.703
PET-UNK-19e211a9-8
0.699
MAT-POS-22373164-2
0.699
ALP-POS-6f6ae286-4
0.696
EDJ-MED-378a25ea-12
0.694
EDJ-MED-378a25ea-2
0.693
EDJ-MED-378a25ea-24
0.693
MAT-POS-78ab8081-4
0.693
MAT-POS-2e8b2191-9
0.690
EDJ-MED-378a25ea-26
0.690
MAT-POS-e36d57d9-1
0.690
EDJ-MED-378a25ea-1
0.690
EDJ-MED-378a25ea-21
0.690
MAT-POS-97ec4bd1-2
0.690
MAT-POS-78ab8081-6
0.690
PET-UNK-19e211a9-10
0.690
EDJ-MED-378a25ea-11
0.688
EDJ-MED-378a25ea-8
0.687
MAT-POS-22373164-3
0.687
EDJ-MED-378a25ea-23
0.684
EDJ-MED-4f4dd660-2
0.684
EDJ-MED-378a25ea-7
0.684
MAT-POS-22373164-1
0.684
EDJ-MED-378a25ea-29
0.684
EDJ-MED-378a25ea-30
0.684
EDJ-MED-378a25ea-27
0.681
EDJ-MED-378a25ea-22
0.678
EDJ-MED-378a25ea-18
0.675
MAT-POS-22373164-4
0.672
EDJ-MED-4f4dd660-4
0.672
MAT-POS-4223bc15-12
0.670
EDJ-MED-378a25ea-34
0.669
EDJ-MED-378a25ea-28
0.667
EDJ-MED-378a25ea-15
0.664
EDJ-MED-378a25ea-6
0.664
EDJ-MED-4f4dd660-6
0.661
EDJ-MED-378a25ea-33
0.661
MAT-POS-78ab8081-2
0.658
EDJ-MED-378a25ea-4
0.658
EDJ-MED-378a25ea-20
0.658
MAT-POS-5cd9ea36-5
0.658
EDJ-MED-378a25ea-13
0.655
EDJ-MED-378a25ea-19
0.655
ALE-ALC-159be365-1
0.655
MAT-POS-81ae2990-8
0.655
EDJ-MED-378a25ea-17
0.653
EDJ-MED-378a25ea-14
0.650
EDJ-MED-378a25ea-16
0.650
PET-UNK-615ad708-4
0.646
MAT-POS-bfd29aac-1
0.646
PET-UNK-19e211a9-3
0.646
PET-UNK-615ad708-1
0.646
PET-UNK-19e211a9-1
0.646
EDJ-MED-378a25ea-3
0.642
EDJ-MED-378a25ea-5
0.642
EDJ-MED-378a25ea-31
0.642
MAT-POS-5cd9ea36-6
0.641
MAT-POS-bf364d7a-9
0.641
MAT-POS-bf364d7a-10
0.641
ALE-ALC-b4762a05-1
0.640
ALE-ALC-1b189c66-1
0.640
EDJ-MED-378a25ea-32
0.639
PET-UNK-19e211a9-4
0.637
MAT-POS-5cd9ea36-7
0.636
MAT-POS-bf364d7a-11
0.636
MAT-POS-bf364d7a-12
0.636
JOH-SUS-07b743f6-3
0.632
ALE-ALC-6d799671-1
0.630
ALE-ALC-40a91b97-1
0.630
ALP-POS-07e1ed01-2
0.629
PET-UNK-19e211a9-2
0.628
MAT-POS-bfd29aac-2
0.628
ALE-ALC-3d276b90-1
0.626
MAT-POS-13080fc6-3
0.624
MAT-POS-81ae2990-6
0.621
MAT-POS-777f5926-3
0.621
MAT-POS-777f5926-4
0.621