Molecular Properties | |
SMILES: | N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cnccc3C(F)(F)F)C2)CCC1 |
MW: | 512.09 |
Fraction sp3: | 0.41 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 103.16 |
cLogP: | 4.32 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
Hetero_hetero
EDJ-MED-343bb62d-3
0.667
EDJ-MED-ee742daa-4
0.660
MAT-POS-4223bc15-12
0.636
ALP-POS-6f6ae286-4
0.634
PET-UNK-615ad708-4
0.613
PET-UNK-19e211a9-3
0.613
PET-UNK-615ad708-1
0.613
MAT-POS-81ae2990-9
0.613
MAT-POS-b4d6b7fc-9
0.613
EDJ-MED-7889e8da-4
0.611
EDJ-MED-be9e6f63-4
0.611
MAT-POS-5cd9ea36-5
0.611
PET-UNK-19e211a9-2
0.609
MAT-POS-bfd29aac-2
0.609
MAT-POS-81ae2990-8
0.607
MAT-POS-bfd29aac-1
0.598
PET-UNK-19e211a9-1
0.598
EDJ-MED-378a25ea-30
0.597
MAT-POS-dc2604c4-1
0.595
MAT-POS-e194df51-1
0.595
MAT-POS-e194df51-2
0.595
ALE-ALC-b4762a05-1
0.593
ALE-ALC-1b189c66-1
0.593
EDJ-MED-7889e8da-2
0.593
EDJ-MED-be9e6f63-2
0.593
PET-UNK-19e211a9-4
0.589
EDJ-MED-378a25ea-12
0.588
EDJ-MED-378a25ea-18
0.586
MAT-POS-97ec4bd1-2
0.586
EDJ-MED-378a25ea-20
0.585
MAT-POS-81ae2990-7
0.584
MAT-POS-b4d6b7fc-8
0.584
EDJ-MED-378a25ea-29
0.583
EDJ-MED-378a25ea-10
0.583
PET-UNK-19e211a9-5
0.581
PET-UNK-19e211a9-6
0.581
JOH-UNI-2440d4f3-4
0.580
ALE-ALC-3d276b90-1
0.579
ALE-ALC-e1a61ec1-1
0.578
MAT-POS-13080fc6-3
0.578
EDJ-MED-378a25ea-9
0.574
EDJ-MED-7889e8da-6
0.574
PET-UNK-19e211a9-9
0.573
EDJ-MED-378a25ea-1
0.573
PET-UNK-19e211a9-10
0.573
EDJ-MED-378a25ea-26
0.573
MAT-POS-e36d57d9-1
0.573
MAT-POS-2e8b2191-9
0.573
MAT-POS-78ab8081-6
0.573
PET-UNK-c6bcc80b-1
0.571
PET-UNK-c6bcc80b-8
0.571
JOH-UNI-2440d4f3-2
0.570
EDJ-MED-378a25ea-11
0.569
ALE-ALC-159be365-1
0.568
PET-UNK-19e211a9-7
0.568
PET-UNK-19e211a9-8
0.568
EDJ-MED-378a25ea-28
0.567
JOH-UNI-3267ef54-2
0.566
JOH-UNI-7e3f498e-3
0.566
EDJ-MED-be9e6f63-1
0.564
EDJ-MED-378a25ea-25
0.564
EDJ-MED-be9e6f63-3
0.564
MAT-POS-13080fc6-1
0.564
MAT-POS-c7726e07-7
0.564
MAT-POS-c7726e07-8
0.564
EDJ-MED-378a25ea-2
0.563
MAT-POS-78ab8081-4
0.563
EDJ-MED-378a25ea-6
0.563
EDJ-MED-378a25ea-22
0.563
EDJ-MED-378a25ea-24
0.563
EDJ-MED-378a25ea-21
0.559
EDJ-MED-378a25ea-8
0.558
JOH-SUS-07b743f6-3
0.557
MAT-POS-22373164-2
0.555
MAT-POS-5cd9ea36-6
0.555
MAT-POS-bf364d7a-9
0.555
EDJ-MED-378a25ea-23
0.555
EDJ-MED-4f4dd660-2
0.555
EDJ-MED-378a25ea-7
0.555
MAT-POS-bf364d7a-10
0.555
MAT-POS-22373164-1
0.555
EDJ-MED-378a25ea-17
0.554
EDJ-MED-378a25ea-27
0.554
MAT-POS-5cd9ea36-7
0.550
MAT-POS-bf364d7a-11
0.550
MAT-POS-bf364d7a-12
0.550
EDJ-MED-378a25ea-33
0.549
EDJ-MED-378a25ea-4
0.545
ALE-ALC-40a91b97-1
0.545
EDJ-MED-4f4dd660-4
0.545
MAT-POS-22373164-3
0.545
MAT-POS-22373164-4
0.545
ALE-ALC-6d799671-1
0.545
EDJ-MED-fb79a796-3
0.545
EDJ-MED-378a25ea-5
0.545
EDJ-MED-378a25ea-19
0.545
EDJ-MED-378a25ea-31
0.545
EDJ-MED-378a25ea-34
0.545
JOH-UNI-7e3f498e-1
0.545
EDJ-MED-378a25ea-14
0.540