Molecular Properties | |
SMILES: | COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cn1 |
MW: | 511.11 |
Fraction sp3: | 0.33 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 125.28 |
cLogP: | 3.46 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
PET-UNK-19e211a9-8
0.761
PET-UNK-f4e47ebd-11
0.745
PET-UNK-19e211a9-9
0.736
PET-UNK-19e211a9-5
0.730
EDJ-MED-be9e6f63-1
0.712
EDJ-MED-be9e6f63-4
0.708
EDJ-MED-7889e8da-4
0.708
MAT-POS-b4d6b7fc-9
0.706
MAT-POS-81ae2990-9
0.706
EDJ-MED-378a25ea-10
0.703
EDJ-MED-378a25ea-12
0.694
EDJ-MED-378a25ea-22
0.693
PET-UNK-19e211a9-10
0.690
EDJ-MED-378a25ea-26
0.690
MAT-POS-e36d57d9-1
0.690
MAT-POS-78ab8081-6
0.690
MAT-POS-97ec4bd1-2
0.690
MAT-POS-2e8b2191-9
0.690
MAT-POS-dc2604c4-1
0.688
MAT-POS-e194df51-1
0.688
MAT-POS-e194df51-2
0.688
PET-UNK-19e211a9-6
0.684
EDJ-MED-378a25ea-9
0.679
EDJ-MED-7889e8da-6
0.679
EDJ-MED-378a25ea-6
0.678
EDJ-MED-378a25ea-2
0.678
EDJ-MED-378a25ea-24
0.678
MAT-POS-78ab8081-4
0.678
EDJ-MED-378a25ea-21
0.675
EDJ-MED-378a25ea-8
0.672
PET-UNK-c6bcc80b-1
0.672
PET-UNK-c6bcc80b-8
0.672
MAT-POS-78ab8081-2
0.672
EDJ-MED-be9e6f63-2
0.670
EDJ-MED-7889e8da-2
0.670
EDJ-MED-378a25ea-34
0.669
EDJ-MED-378a25ea-30
0.669
EDJ-MED-be9e6f63-3
0.667
EDJ-MED-378a25ea-25
0.667
EDJ-MED-378a25ea-28
0.667
MAT-POS-c7726e07-7
0.667
MAT-POS-c7726e07-8
0.667
EDJ-MED-378a25ea-1
0.661
EDJ-MED-378a25ea-20
0.658
EDJ-MED-378a25ea-11
0.658
EDJ-MED-378a25ea-7
0.655
MAT-POS-22373164-1
0.655
MAT-POS-22373164-2
0.655
EDJ-MED-378a25ea-23
0.655
EDJ-MED-4f4dd660-2
0.655
MAT-POS-4223bc15-12
0.655
EDJ-MED-378a25ea-14
0.650
EDJ-MED-378a25ea-16
0.650
EDJ-MED-378a25ea-18
0.647
PET-UNK-615ad708-4
0.646
PET-UNK-19e211a9-1
0.646
PET-UNK-615ad708-1
0.646
MAT-POS-bfd29aac-1
0.646
PET-UNK-19e211a9-3
0.646
EDJ-MED-4f4dd660-4
0.644
EDJ-MED-378a25ea-4
0.644
MAT-POS-22373164-3
0.644
MAT-POS-5cd9ea36-5
0.643
EDJ-MED-378a25ea-29
0.642
EDJ-MED-378a25ea-19
0.642
EDJ-MED-378a25ea-5
0.642
ALE-ALC-159be365-1
0.641
EDJ-MED-378a25ea-27
0.639
ALP-POS-6f6ae286-4
0.638
PET-UNK-19e211a9-4
0.637
EDJ-MED-378a25ea-15
0.636
EDJ-MED-4f4dd660-6
0.633
EDJ-MED-378a25ea-33
0.633
JOH-UNI-2440d4f3-2
0.632
MAT-POS-22373164-4
0.630
ALE-ALC-6d799671-1
0.630
ALE-ALC-40a91b97-1
0.630
PET-UNK-19e211a9-2
0.628
MAT-POS-bfd29aac-2
0.628
EDJ-MED-378a25ea-13
0.628
MAT-POS-5cd9ea36-6
0.627
MAT-POS-bf364d7a-9
0.627
MAT-POS-bf364d7a-10
0.627
MAT-POS-81ae2990-8
0.626
ALE-ALC-b4762a05-1
0.626
ALE-ALC-1b189c66-1
0.626
ALE-ALC-3d276b90-1
0.626
EDJ-MED-378a25ea-32
0.626
EDJ-MED-378a25ea-17
0.625
MAT-POS-13080fc6-3
0.624
ALE-ALC-e1a61ec1-1
0.624
MAT-POS-5cd9ea36-7
0.622
MAT-POS-bf364d7a-11
0.622
MAT-POS-bf364d7a-12
0.622
MAT-POS-b4d6b7fc-8
0.617
MAT-POS-81ae2990-7
0.617
JOH-SUS-07b743f6-3
0.617
ALP-POS-07e1ed01-2
0.615
EDJ-MED-378a25ea-3
0.615
EDJ-MED-378a25ea-31
0.615