Molecular Properties | |
SMILES: | CNC(=O)CN1C(C(F)(F)F)[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O |
MW: | 552.08 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 99.68 |
cLogP: | 3.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated haloaromatics
high halogen content (>3)
VLA-UNK-5d8210f0-4
0.639
VLA-UNK-8e615992-4
0.627
VLA-UNK-61877630-3
0.627
ALP-POS-4483ae88-2
0.618
LUO-POS-e1dab717-11
0.574
EDJ-MED-976a33d5-3
0.561
VLA-UNK-61877630-6
0.560
VLA-UNK-8e615992-5
0.560
VLA-UNK-5d8210f0-5
0.557
LUO-POS-e1dab717-12
0.555
EDJ-MED-98c0a822-1
0.547
EDJ-MED-98c0a822-2
0.538
VLA-UNK-61877630-9
0.529
VLA-UNK-e334495f-3
0.529
VLA-UNK-f2612802-2
0.517
EDJ-MED-94fddcec-4
0.514
EDJ-MED-d4864bdc-3
0.514
ALP-POS-41e2080f-1
0.514
LUO-POS-f7b1afe6-3
0.509
MAT-POS-c7726e07-6
0.504
PET-UNK-14142a25-10
0.504
LUO-POS-868e8996-12
0.504
EDJ-MED-8bb691af-4
0.504
EDJ-MED-8bb691af-8
0.504
LUO-POS-868e8996-11
0.504
MAT-POS-c7726e07-5
0.504
MIK-ENA-37e0b697-1
0.504
PET-UNK-14142a25-1
0.504
LUO-POS-9931618f-1
0.504
MIK-ENA-794411b8-1
0.504
LUO-POS-9931618f-2
0.504
VLA-UNK-f2612802-3
0.496
ALP-POS-4483ae88-1
0.496
EDJ-MED-f9b78f78-4
0.496
EDJ-MED-6b23330e-6
0.492
VLA-UNK-5d8210f0-1
0.487
MAT-POS-50a80394-6
0.483
ALP-POS-133e7cd9-1
0.483
MAT-POS-576f7758-2
0.479
EDJ-MED-976a33d5-1
0.479
LUO-POS-e1dab717-2
0.479
MAT-POS-e48723dc-1
0.479
MAT-POS-e48723dc-2
0.479
PET-UNK-14142a25-8
0.475
PET-UNK-14142a25-17
0.475
VLA-UNK-61877630-4
0.475
PET-UNK-14142a25-2
0.475
PET-UNK-14142a25-11
0.475
VLA-UNK-8e615992-1
0.475
ALP-POS-c3a90b22-6
0.475
LUO-POS-f7b1afe6-4
0.475
MAT-POS-50a80394-4
0.475
MAT-POS-50a80394-5
0.475
MAT-POS-50a80394-7
0.475
ALP-POS-c3a90b22-1
0.472
EDJ-MED-98c0a822-3
0.472
ALP-POS-c3a90b22-5
0.471
PET-UNK-14142a25-6
0.468
PET-UNK-14142a25-15
0.468
MIK-ENA-4a1c9a78-1
0.467
MIK-ENA-1494235a-1
0.467
MIK-ENA-4ed700b1-1
0.467
BRU-THA-ae0174a8-1
0.467
LUO-POS-e1dab717-1
0.467
ALP-POS-ecbed2ba-7
0.467
MAT-POS-69786b79-1
0.467
MAT-POS-576f7758-1
0.467
MAT-POS-566864e2-3
0.467
MAT-POS-566864e2-4
0.467
EDJ-MED-40e596c8-1
0.467
EDJ-MED-33064c06-13
0.464
ALP-POS-c3a90b22-3
0.464
EDJ-MED-98c0a822-4
0.464
VLA-UNK-e334495f-4
0.464
EDJ-MED-6b23330e-2
0.463
EDJ-MED-33064c06-1
0.460
PET-UNK-14142a25-9
0.460
PET-UNK-14142a25-18
0.460
ALP-POS-c3a90b22-4
0.460
MAT-POS-e75f6e44-7
0.460
VLA-UNK-61877630-5
0.459
VLA-UNK-8e615992-2
0.459
VLA-UNK-5d8210f0-2
0.459
ALP-POS-c3a90b22-2
0.459
JOH-MSK-4bb3d434-1
0.458
VLA-UNK-3bd6fc51-1
0.458
EDJ-MED-33064c06-5
0.456
EDJ-MED-33064c06-12
0.456
PET-UNK-14142a25-3
0.456
LUO-POS-e1dab717-14
0.456
PET-UNK-14142a25-12
0.456
JAG-UCB-f37eaa14-3
0.455
ALP-POS-afe0272e-2
0.454
EDJ-MED-40e596c8-3
0.452
EDJ-MED-33064c06-16
0.452
MAT-POS-e75f6e44-10
0.452
EDJ-MED-6b23330e-7
0.452
MAT-POS-a9372f04-1
0.450
ALP-POS-afe0272e-1
0.450
EDJ-MED-33064c06-11
0.450