Molecular Properties | |
SMILES: | N#CC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(Cl)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 554.06 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 111.44 |
cLogP: | 4.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
EDJ-MED-9f4ac58c-4
0.833
EDJ-MED-9f4ac58c-3
0.827
EDJ-MED-7d88f880-3
0.825
EDJ-MED-9f4ac58c-5
0.800
EDJ-MED-9f4ac58c-2
0.792
EDJ-MED-9f4ac58c-8
0.670
EDJ-MED-9f4ac58c-7
0.667
EDJ-MED-9f4ac58c-6
0.640
EDG-MED-b1ef7fe3-4
0.617
ALP-POS-c3a90b22-8
0.583
EDJ-MED-fed7ac0b-3
0.555
MAT-POS-853c0ffa-15
0.545
EDJ-MED-33064c06-17
0.533
PET-UNK-aa57768f-8
0.527
PET-UNK-aa57768f-2
0.527
EDJ-MED-7d88f880-1
0.525
EDG-MED-b1ef7fe3-3
0.517
ALP-POS-ecbed2ba-4
0.513
EDJ-MED-8bb691af-6
0.513
MIK-ENA-5d9157e9-1
0.513
MIK-ENA-5d9157e9-2
0.513
EDJ-MED-b6c6ee2b-4
0.504
EDJ-MED-cbbe2dbb-2
0.504
PET-UNK-aa57768f-9
0.500
LUO-POS-e1dab717-10
0.500
EDJ-MED-33064c06-7
0.500
EDJ-MED-976a33d5-2
0.500
PET-UNK-aa57768f-3
0.500
EDJ-MED-7d88f880-2
0.496
EDJ-MED-33064c06-1
0.496
EDJ-MED-33064c06-15
0.496
EDJ-MED-5cd3920d-2
0.492
PET-UNK-14142a25-1
0.491
EDJ-MED-8bb691af-8
0.491
PET-UNK-14142a25-10
0.491
LUO-POS-9931618f-1
0.491
MIK-ENA-37e0b697-1
0.491
MIK-ENA-794411b8-1
0.491
LUO-POS-9931618f-2
0.491
PET-UNK-c6bcc80b-4
0.488
PET-UNK-c6bcc80b-11
0.488
MAT-POS-853c0ffa-11
0.488
ALP-POS-c3a90b22-7
0.488
MAT-POS-853c0ffa-13
0.484
EDJ-MED-0d144977-5
0.484
EDJ-MED-0d144977-2
0.483
JOH-MSK-4bb3d434-1
0.483
EDJ-MED-5cd3920d-1
0.481
MIK-ENA-bb7b6957-1
0.480
MIK-ENA-60569a44-1
0.480
EDJ-MED-b6c6ee2b-3
0.480
ALP-POS-ecbed2ba-8
0.480
EDJ-MED-33064c06-2
0.479
EDG-MED-b1ef7fe3-1
0.479
LUO-POS-8c3e556a-2
0.479
LUO-POS-8c3e556a-1
0.479
PET-UNK-c6bcc80b-6
0.476
PET-UNK-c6bcc80b-13
0.476
MIK-ENA-fe164c2a-1
0.476
EDJ-MED-cc48ee33-7
0.475
EDJ-MED-33064c06-8
0.475
EDJ-MED-0d144977-3
0.475
EDJ-MED-40e596c8-5
0.475
PET-UNK-37c7074c-1
0.475
PET-UNK-37c7074c-3
0.475
ALP-POS-ecbed2ba-15
0.472
ALP-POS-c3a90b22-5
0.471
EDJ-MED-4138fde9-7
0.468
EDJ-MED-33064c06-5
0.468
EDJ-MED-33064c06-12
0.468
EDJ-MED-33064c06-14
0.468
EDJ-MED-33064c06-18
0.467
MAT-POS-38eb6498-2
0.466
VLA-UNK-e334495f-1
0.464
PET-UNK-df7eb4e6-3
0.464
MAT-POS-853c0ffa-22
0.464
EDJ-MED-33064c06-3
0.464
PET-UNK-df7eb4e6-7
0.464
VLA-UNK-61877630-7
0.464
EDJ-MED-0d144977-1
0.463
EDJ-MED-4cb9dd84-1
0.463
PET-UNK-37c7074c-2
0.463
PET-UNK-37c7074c-4
0.463
PET-UNK-6af7266d-1
0.463
PET-UNK-6af7266d-3
0.463
EDJ-MED-3af0740c-1
0.460
EDJ-MED-0d144977-4
0.460
EDJ-MED-b6c6ee2b-6
0.459
EDG-MED-b1ef7fe3-2
0.459
PET-UNK-aa57768f-1
0.459
PET-UNK-aa57768f-7
0.459
PET-UNK-aa57768f-5
0.458
PET-UNK-aa57768f-11
0.458
ALP-POS-ecbed2ba-11
0.457
MAT-POS-1a788f51-4
0.457
EDJ-MED-ee81482e-5
0.456
MIK-ENA-434a856c-1
0.455
EDJ-MED-976a33d5-1
0.455
MIK-ENA-93ef1e28-1
0.455
LUO-POS-e1dab717-2
0.455