Molecule Details
| Molecular Properties | |
| SMILES: | N#CC1(CS(=O)(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1 |
| MW: | 520.13 |
| Fraction sp3: | 0.37 |
| HBA: | 6 |
| HBD: | 0 |
| Rotatable Bonds: | 5 |
| TPSA: | 94.37 |
| cLogP: | 4.05 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
EDJ-MED-40e596c8-1
0.743
ALP-POS-ecbed2ba-4
0.731
EDJ-MED-8bb691af-6
0.731
MIK-ENA-5d9157e9-1
0.731
MIK-ENA-5d9157e9-2
0.731
MAT-POS-e75f6e44-11
0.710
EDJ-MED-40e596c8-2
0.708
ALP-POS-ecbed2ba-8
0.701
LUO-POS-e1dab717-19
0.693
ALP-POS-ecbed2ba-15
0.688
ALP-POS-ecbed2ba-14
0.673
VLA-UNK-3bd6fc51-1
0.670
ALP-POS-c3a90b22-8
0.670
MAT-POS-69786b79-4
0.670
EDJ-MED-4138fde9-7
0.667
ALP-POS-ecbed2ba-11
0.664
EDJ-MED-8bb691af-4
0.663
LUO-POS-868e8996-11
0.663
MAT-POS-c7726e07-5
0.663
LUO-POS-868e8996-12
0.663
MAT-POS-c7726e07-6
0.663
ALP-POS-ecbed2ba-2
0.658
EDJ-MED-accc2c4d-1
0.657
PET-UNK-94036022-2
0.657
PET-UNK-94036022-9
0.657
EDJ-MED-accc2c4d-3
0.654
EDJ-MED-accc2c4d-4
0.654
ALP-POS-133e7cd9-2
0.649
MAT-POS-e75f6e44-1
0.642
MAT-POS-69786b79-2
0.642
EDJ-MED-7587a9ee-3
0.641
ALP-POS-c3a90b22-6
0.639
LUO-POS-ed2cfb03-2
0.638
MAT-POS-e75f6e44-4
0.636
EDJ-MED-6b23330e-5
0.636
EDJ-MED-40e596c8-3
0.634
MAT-POS-69786b79-3
0.633
EDJ-MED-6b23330e-3
0.632
MAT-POS-e75f6e44-17
0.631
ALP-POS-ecbed2ba-17
0.631
ALP-POS-ecbed2ba-20
0.629
ALP-POS-ecbed2ba-16
0.628
ALP-POS-ecbed2ba-22
0.628
MIK-ENA-1494235a-1
0.627
MIK-ENA-4ed700b1-1
0.627
BRU-THA-ae0174a8-1
0.627
MIK-ENA-4a1c9a78-1
0.627
ALP-POS-ecbed2ba-12
0.627
MAT-POS-566864e2-1
0.627
MAT-POS-566864e2-2
0.627
MAT-POS-e75f6e44-5
0.627
MAT-POS-e75f6e44-6
0.625
MAT-POS-e75f6e44-19
0.625
ALP-POS-ecbed2ba-13
0.625
PET-UNK-94036022-10
0.624
ALP-POS-ecbed2ba-3
0.624
ALP-POS-ecbed2ba-18
0.624
PET-UNK-94036022-3
0.624
PET-UNK-7e9559de-1
0.622
PET-UNK-7e9559de-4
0.622
EDJ-MED-6b23330e-1
0.622
EDJ-MED-6b23330e-2
0.622
EDJ-MED-6b23330e-7
0.622
ALP-POS-ecbed2ba-9
0.622
MAT-POS-96396902-1
0.622
EDJ-MED-accc2c4d-2
0.622
MAT-POS-e75f6e44-3
0.622
MAT-POS-e75f6e44-2
0.622
EDJ-MED-6b23330e-4
0.616
EDJ-MED-9f4ac58c-2
0.616
ALP-POS-ecbed2ba-5
0.616
MAT-POS-e75f6e44-7
0.616
VLA-UNK-61877630-8
0.614
VLA-UNK-e334495f-2
0.614
MAT-POS-e75f6e44-12
0.611
EDJ-MED-6b23330e-6
0.611
MAT-POS-e75f6e44-13
0.611
MAT-POS-e75f6e44-15
0.611
EDJ-MED-3707c4bc-2
0.609
EDJ-MED-3707c4bc-1
0.609
MAT-POS-e75f6e44-10
0.605
MAT-POS-e75f6e44-14
0.605
EDJ-MED-33064c06-16
0.605
MIK-ENA-9eb8d9fb-1
0.603
ALP-POS-ecbed2ba-6
0.602
EDJ-MED-5cd3920d-5
0.602
EDJ-MED-5cd3920d-6
0.602
VLA-UNK-61877630-10
0.602
LUO-POS-ed2cfb03-1
0.600
MAT-POS-e75f6e44-18
0.600
MAT-POS-e75f6e44-20
0.600
ALP-POS-ecbed2ba-10
0.598
EDJ-MED-4138fde9-8
0.598
ALP-POS-ecbed2ba-1
0.596
MAT-POS-e75f6e44-9
0.595
MAT-POS-e75f6e44-8
0.595
MAT-POS-e75f6e44-16
0.595
MAT-POS-e75f6e44-21
0.595
ALP-POS-ecbed2ba-19
0.593
VLA-UNK-61877630-7
0.591