Molecule Details
| Molecular Properties | |
| SMILES: | CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)CCC1 |
| MW: | 524.13 |
| Fraction sp3: | 0.35 |
| HBA: | 5 |
| HBD: | 1 |
| Rotatable Bonds: | 3 |
| TPSA: | 99.68 |
| cLogP: | 3.24 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Activated haloaromatics
EDJ-MED-12c4873b-2
EDJ-MED-976a33d5-3
0.946
EDJ-MED-98c0a822-2
0.859
ALP-POS-4483ae88-2
0.705
LUO-POS-e1dab717-11
0.670
ALP-POS-c3a90b22-2
0.642
EDJ-MED-98c0a822-3
0.640
ALP-POS-c3a90b22-1
0.640
LUO-POS-e1dab717-12
0.617
EDJ-MED-8bb691af-8
0.611
PET-UNK-14142a25-10
0.611
PET-UNK-14142a25-1
0.611
MIK-ENA-37e0b697-1
0.611
LUO-POS-9931618f-1
0.611
MIK-ENA-794411b8-1
0.611
LUO-POS-9931618f-2
0.611
MAT-POS-576f7758-1
0.609
MAT-POS-566864e2-3
0.609
MAT-POS-69786b79-1
0.609
LUO-POS-e1dab717-1
0.609
MAT-POS-566864e2-4
0.609
ALP-POS-ecbed2ba-7
0.609
LUO-POS-e1dab717-2
0.607
EDJ-MED-976a33d5-1
0.607
MAT-POS-e48723dc-1
0.607
MAT-POS-e48723dc-2
0.607
MAT-POS-576f7758-2
0.607
EDJ-MED-33064c06-13
0.600
EDJ-MED-98c0a822-4
0.600
ALP-POS-c3a90b22-3
0.600
ALP-POS-c3a90b22-4
0.596
EDJ-MED-d4864bdc-3
0.581
ALP-POS-41e2080f-1
0.581
EDJ-MED-94fddcec-4
0.581
VLA-UNK-f2612802-2
0.579
ALP-POS-c3a90b22-6
0.575
ALP-POS-c3a90b22-10
0.568
LUO-POS-868e8996-11
0.568
MAT-POS-c7726e07-5
0.568
LUO-POS-868e8996-12
0.568
MAT-POS-c7726e07-6
0.568
EDJ-MED-8bb691af-4
0.568
ALP-POS-afe0272e-2
0.568
ALP-POS-c3a90b22-9
0.567
EDJ-MED-33064c06-11
0.567
VLA-UNK-61877630-4
0.561
VLA-UNK-8e615992-1
0.561
EDJ-MED-f9b78f78-4
0.560
ALP-POS-4483ae88-1
0.560
JOH-MSK-4bb3d434-1
0.558
ALP-POS-c3a90b22-5
0.557
VLA-UNK-61877630-5
0.557
VLA-UNK-8e615992-2
0.557
PET-UNK-14142a25-11
0.548
PET-UNK-14142a25-2
0.548
VLA-UNK-f2612802-1
0.547
EDJ-MED-7587a9ee-3
0.545
VLA-UNK-f2612802-3
0.542
MIK-ENA-4a1c9a78-1
0.538
LUO-POS-e1dab717-13
0.538
MIK-ENA-1494235a-1
0.538
MIK-ENA-4ed700b1-1
0.538
EDJ-MED-33064c06-5
0.538
EDJ-MED-33064c06-12
0.538
EDJ-MED-33064c06-14
0.538
PET-UNK-14142a25-12
0.538
LUO-POS-e1dab717-14
0.538
PET-UNK-14142a25-3
0.538
VLA-UNK-5d8210f0-1
0.534
EDJ-MED-40e596c8-4
0.533
EDJ-MED-33064c06-3
0.533
EDJ-MED-40e596c8-3
0.533
LUO-POS-ed2cfb03-2
0.531
MAT-POS-69786b79-3
0.530
VLA-UNK-5d8210f0-2
0.530
EDJ-MED-33064c06-1
0.529
EDJ-MED-33064c06-15
0.529
EDJ-MED-33064c06-4
0.529
JAG-UCB-f37eaa14-9
0.527
EDJ-MED-33064c06-2
0.525
EDJ-MED-33064c06-18
0.525
MAT-POS-e75f6e44-15
0.525
MAT-POS-e75f6e44-19
0.525
LUO-POS-e1dab717-19
0.522
ALP-POS-afe0272e-1
0.522
EDJ-MED-4cb9dd84-1
0.521
EDJ-MED-33064c06-8
0.521
EDJ-MED-6b23330e-1
0.521
ALP-POS-c3a90b22-11
0.521
EDJ-MED-33064c06-6
0.520
VLA-UNK-8e615992-3
0.517
EDJ-MED-3af0740c-1
0.517
PET-UNK-14142a25-9
0.517
PET-UNK-14142a25-18
0.517
EDJ-MED-6b23330e-4
0.517
MAT-POS-e75f6e44-7
0.517
MAT-POS-e75f6e44-17
0.517
MAT-POS-e75f6e44-20
0.516
EDJ-MED-33064c06-17
0.516
EDJ-MED-40e596c8-1
0.513
ALP-POS-ecbed2ba-14
0.513