Molecular Properties | |
SMILES: | O=C1CC2(CN(S(=O)(=O)CC3(Cl)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12 |
MW: | 529.06 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 87.65 |
cLogP: | 4.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
tertiary_halide_sulfate
phthalimide
Filter1_2_halo_ether
Filter84_nitrogen_mustard
Hetero_hetero
Alkyl Halide
PET-UNK-94036022-12
1.000
PET-UNK-94036022-4
0.814
PET-UNK-94036022-11
0.814
MAT-POS-1bed62cf-1
0.798
LUO-POS-868e8996-9
0.798
LUO-POS-868e8996-10
0.798
PET-UNK-94036022-3
0.689
PET-UNK-94036022-10
0.689
JOH-MSK-51c67e7d-1
0.653
JOH-MSK-51c67e7d-2
0.653
PET-UNK-143b31ee-1
0.625
PET-UNK-143b31ee-4
0.625
JOH-MSK-1f2dff76-2
0.613
MAT-POS-1bed62cf-3
0.613
JOH-MSK-1f2dff76-1
0.613
PET-UNK-77d5678a-4
0.586
PET-UNK-77d5678a-1
0.586
PET-UNK-143b31ee-2
0.583
PET-UNK-143b31ee-5
0.583
ALP-POS-ecbed2ba-3
0.582
PET-UNK-94036022-2
0.571
PET-UNK-94036022-9
0.571
PET-UNK-df7eb4e6-4
0.565
PET-UNK-df7eb4e6-8
0.565
JOH-MSK-1f2dff76-4
0.558
JOH-MSK-1f2dff76-3
0.558
ALP-POS-ecbed2ba-4
0.553
EDJ-MED-8bb691af-6
0.553
MIK-ENA-5d9157e9-1
0.553
MIK-ENA-5d9157e9-2
0.553
VLA-UNK-61877630-10
0.548
ALP-POS-ecbed2ba-6
0.548
EDJ-MED-5cd3920d-5
0.548
EDJ-MED-5cd3920d-6
0.548
ALP-POS-ecbed2ba-8
0.543
ALP-POS-ecbed2ba-1
0.543
EDJ-MED-3707c4bc-1
0.540
PET-UNK-143b31ee-3
0.538
PET-UNK-143b31ee-6
0.538
ALP-POS-ecbed2ba-15
0.534
ALP-POS-ecbed2ba-22
0.534
MIC-UNK-eb20c3e1-3
0.534
EDJ-MED-accc2c4d-1
0.530
EDJ-MED-4138fde9-7
0.529
EDJ-MED-accc2c4d-3
0.526
EDJ-MED-3707c4bc-2
0.526
ALP-POS-133e7cd9-2
0.525
ALP-POS-ecbed2ba-5
0.521
LUO-POS-e1dab717-15
0.521
PET-UNK-626a1084-1
0.518
PET-UNK-626a1084-3
0.518
PET-UNK-626a1084-4
0.518
PET-UNK-626a1084-2
0.518
EDJ-MED-4138fde9-8
0.517
PET-UNK-94036022-6
0.517
EDJ-MED-4138fde9-9
0.517
PET-UNK-94036022-13
0.517
LUO-POS-e1dab717-16
0.517
ALP-POS-ecbed2ba-11
0.516
MAT-POS-1bed62cf-2
0.513
LUO-POS-868e8996-8
0.513
LUO-POS-868e8996-7
0.513
ALP-POS-ecbed2ba-2
0.512
EDJ-MED-7587a9ee-3
0.509
PET-UNK-77d5678a-6
0.509
PET-UNK-77d5678a-3
0.509
12_-111-3e02a1cd-2
0.509
JOH-MSK-4bb3d434-2
0.509
MIC-UNK-7b6fe9e8-2
0.508
MAT-POS-c2d406ed-2
0.508
MAT-POS-c2d406ed-1
0.504
MIK-ENA-f156d06e-1
0.504
ALP-POS-ecbed2ba-13
0.504
ALP-POS-ecbed2ba-18
0.500
ALP-POS-ecbed2ba-20
0.500
PET-UNK-77d5678a-2
0.500
12_-111-3e02a1cd-1
0.500
PET-UNK-77d5678a-5
0.500
ALP-POS-ecbed2ba-19
0.500
ALP-POS-ecbed2ba-16
0.496
LUO-POS-eaf50f21-1
0.496
PET-UNK-6af7266d-4
0.496
PET-UNK-6af7266d-2
0.496
PET-UNK-eeb64427-1
0.496
PET-UNK-eeb64427-4
0.496
LUO-POS-ed2cfb03-2
0.496
BEN-BAS-c2bc0d80-6
0.495
MAT-POS-94643566-1
0.495
VLA-UCB-05e51b3f-5
0.495
VLA-UCB-50c39ae8-2
0.495
LUO-POS-eaf50f21-2
0.492
MAT-POS-c2d406ed-4
0.492
EDG-MED-b6bce001-2
0.492
MAT-POS-c2d406ed-3
0.492
LUO-POS-b5068a05-2
0.488
MIC-UNK-7b6fe9e8-1
0.488
EDJ-MED-cbbe2dbb-1
0.488
ALP-POS-ecbed2ba-21
0.488
EDJ-MED-7587a9ee-2
0.487
ALP-POS-ecbed2ba-17
0.483