Molecular Properties | |
SMILES: | N#CC1(CS(=O)(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 534.11 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 111.44 |
cLogP: | 3.69 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-9f4ac58c-2
0.743
PET-UNK-aa57768f-2
0.730
PET-UNK-aa57768f-8
0.730
EDJ-MED-40e596c8-5
0.717
EDJ-MED-33064c06-17
0.706
PET-UNK-aa57768f-3
0.696
PET-UNK-aa57768f-9
0.696
EDJ-MED-33064c06-15
0.679
ALP-POS-c3a90b22-7
0.670
PET-UNK-14142a25-10
0.667
LUO-POS-9931618f-1
0.667
PET-UNK-14142a25-1
0.667
MIK-ENA-37e0b697-1
0.667
MIK-ENA-794411b8-1
0.667
LUO-POS-9931618f-2
0.667
EDJ-MED-8bb691af-8
0.667
JOH-MSK-4bb3d434-1
0.654
EDJ-MED-0d144977-2
0.651
EDJ-MED-0d144977-5
0.649
EDJ-MED-33064c06-18
0.645
PET-UNK-6af7266d-1
0.642
PET-UNK-37c7074c-1
0.642
PET-UNK-37c7074c-3
0.642
PET-UNK-37c7074c-2
0.642
PET-UNK-37c7074c-4
0.642
PET-UNK-6af7266d-3
0.642
EDJ-MED-33064c06-8
0.640
EDJ-MED-0d144977-3
0.640
EDJ-MED-cc48ee33-7
0.640
EDJ-MED-4cb9dd84-1
0.640
EDJ-MED-40e596c8-4
0.637
PET-UNK-aa57768f-1
0.636
PET-UNK-aa57768f-7
0.636
ALP-POS-c3a90b22-5
0.636
EDJ-MED-33064c06-2
0.631
EDJ-MED-33064c06-14
0.628
EDJ-MED-9f4ac58c-6
0.628
EDJ-MED-0d144977-1
0.625
PET-UNK-aa57768f-5
0.624
PET-UNK-aa57768f-11
0.624
ALP-POS-c3a90b22-11
0.623
EDJ-MED-33064c06-1
0.619
EDJ-MED-0d144977-4
0.619
EDJ-MED-3af0740c-1
0.619
EDJ-MED-33064c06-5
0.614
EDJ-MED-33064c06-12
0.614
ALP-POS-ecbed2ba-4
0.611
EDJ-MED-8bb691af-6
0.611
MIK-ENA-5d9157e9-1
0.611
MIK-ENA-5d9157e9-2
0.611
EDJ-MED-33064c06-3
0.609
EDJ-MED-33064c06-10
0.609
EDJ-MED-33064c06-4
0.603
ALP-POS-c3a90b22-12
0.603
EDJ-MED-33064c06-9
0.603
PET-UNK-aa57768f-6
0.595
PET-UNK-aa57768f-12
0.595
EDJ-MED-33064c06-6
0.593
ALP-POS-ecbed2ba-8
0.586
EDJ-MED-9f4ac58c-1
0.583
ALP-POS-ecbed2ba-15
0.576
MAT-POS-e48723dc-1
0.574
LUO-POS-e1dab717-2
0.574
EDJ-MED-976a33d5-1
0.574
MAT-POS-576f7758-2
0.574
MAT-POS-e48723dc-2
0.574
PET-UNK-14142a25-2
0.570
PET-UNK-14142a25-11
0.570
VLA-UNK-61877630-7
0.568
VLA-UNK-e334495f-1
0.568
EDJ-MED-59d5ca70-1
0.567
ALP-POS-c3a90b22-1
0.564
EDJ-MED-98c0a822-3
0.564
EDJ-MED-4138fde9-7
0.558
ALP-POS-ecbed2ba-11
0.557
EDJ-MED-7d88f880-3
0.557
EDJ-MED-accc2c4d-3
0.557
EDJ-MED-accc2c4d-4
0.557
ALP-POS-c3a90b22-3
0.555
EDJ-MED-33064c06-13
0.555
EDJ-MED-98c0a822-4
0.555
EDJ-MED-cc48ee33-2
0.555
MAT-POS-e75f6e44-11
0.555
ALP-POS-ecbed2ba-2
0.553
VLA-UNK-e334495f-2
0.550
VLA-UNK-61877630-8
0.550
EDJ-MED-9f4ac58c-4
0.549
PET-UNK-94036022-2
0.547
PET-UNK-94036022-9
0.547
EDJ-MED-accc2c4d-1
0.547
PET-UNK-aa57768f-4
0.546
PET-UNK-aa57768f-10
0.546
JAG-UCB-f37eaa14-4
0.543
EDJ-MED-7587a9ee-3
0.541
ALP-POS-ecbed2ba-17
0.538
ALP-POS-ecbed2ba-22
0.537
EDJ-MED-33064c06-11
0.537
ALP-POS-c3a90b22-9
0.537
EDJ-MED-9f4ac58c-3
0.536
EDG-MED-b1ef7fe3-4
0.535