Molecular Properties | |
SMILES: | N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CNC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1 |
MW: | 535.11 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 123.47 |
cLogP: | 3.33 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
PET-UNK-143b31ee-5
1.000
MAT-POS-1bed62cf-1
0.738
LUO-POS-868e8996-9
0.738
LUO-POS-868e8996-10
0.738
PET-UNK-143b31ee-1
0.712
PET-UNK-143b31ee-4
0.712
MIK-ENA-5d9157e9-1
0.682
EDJ-MED-8bb691af-6
0.682
MIK-ENA-5d9157e9-2
0.682
ALP-POS-ecbed2ba-4
0.682
MIK-ENA-f156d06e-1
0.670
MAT-POS-c2d406ed-1
0.670
ALP-POS-133e7cd9-2
0.649
MIC-UNK-eb20c3e1-3
0.643
LUO-POS-e1dab717-15
0.643
PET-UNK-94036022-4
0.643
PET-UNK-94036022-11
0.643
ALP-POS-ecbed2ba-8
0.640
PET-UNK-94036022-6
0.640
PET-UNK-94036022-13
0.640
MAT-POS-c2d406ed-3
0.638
LUO-POS-e1dab717-16
0.638
ALP-POS-ecbed2ba-15
0.629
LUO-POS-eaf50f21-1
0.629
EDG-MED-b6bce001-2
0.624
PET-UNK-143b31ee-3
0.619
PET-UNK-143b31ee-6
0.619
MIC-UNK-7b6fe9e8-2
0.615
MAT-POS-c2d406ed-2
0.615
PET-UNK-eeb64427-2
0.611
PET-UNK-eeb64427-5
0.611
MAT-POS-c2d406ed-4
0.610
ALP-POS-ecbed2ba-11
0.608
LUO-POS-eaf50f21-4
0.608
LUO-POS-f7b1afe6-1
0.605
ALP-POS-01611061-2
0.605
EDJ-MED-cbbe2dbb-1
0.605
MIC-UNK-7b6fe9e8-1
0.605
ALP-POS-ecbed2ba-2
0.603
EDJ-MED-4138fde9-7
0.597
LUO-POS-eaf50f21-2
0.595
LUO-POS-b5068a05-2
0.590
ALP-POS-01611061-3
0.590
PET-UNK-94036022-9
0.586
EDJ-MED-b6c6ee2b-4
0.586
PET-UNK-94036022-2
0.586
LUO-POS-5857a86a-2
0.585
PET-UNK-94036022-12
0.583
PET-UNK-94036022-5
0.583
EDJ-MED-a12e3a20-1
0.581
EDJ-MED-7e491f08-1
0.581
LUO-POS-b5068a05-1
0.581
LUO-POS-eaf50f21-5
0.581
LUO-POS-eaf50f21-3
0.576
MIK-ENA-be04d1d4-1
0.575
MIK-ENA-e143773d-1
0.575
MIK-ENA-edcfce18-1
0.575
MIK-ENA-0547b12c-1
0.575
MAT-POS-50a80394-2
0.575
MAT-POS-50a80394-8
0.571
ALP-POS-01611061-1
0.571
LUO-POS-f7b1afe6-2
0.571
EDG-MED-00af8776-1
0.567
EDG-MED-0c930815-1
0.567
EDG-MED-b6bce001-1
0.567
MAT-POS-b3212acf-1
0.566
MAT-POS-50a80394-3
0.566
EDJ-MED-8bb691af-2
0.564
MIK-ENA-99706bb8-1
0.562
MIK-ENA-17e27e9c-1
0.562
MIK-ENA-623fe2a6-1
0.562
MIK-ENA-2c0ad173-1
0.562
MAT-POS-50a80394-1
0.562
JOH-MSK-949975c8-1
0.561
EDJ-MED-8bb691af-5
0.558
MAT-POS-b3212acf-2
0.557
MIC-UNK-257d841f-1
0.557
MIC-UNK-257d841f-2
0.556
PET-UNK-df7eb4e6-4
0.554
PET-UNK-df7eb4e6-8
0.554
JOH-MSK-ccc6e4c0-1
0.554
LUO-POS-5857a86a-1
0.553
VLA-UNK-61877630-8
0.549
MAT-POS-853c0ffa-13
0.549
ALP-POS-ecbed2ba-22
0.549
VLA-UNK-e334495f-2
0.549
MIC-UNK-7b6fe9e8-3
0.548
EDJ-MED-accc2c4d-1
0.546
MAT-POS-1d5ab790-1
0.545
MAT-POS-853c0ffa-5
0.545
MIC-UNK-c85ea37c-1
0.543
ALP-POS-ecbed2ba-3
0.542
PET-UNK-94036022-3
0.542
PET-UNK-94036022-10
0.542
EDJ-MED-accc2c4d-3
0.542
MAT-POS-853c0ffa-11
0.540
MAT-POS-38eb6498-2
0.539
MAT-POS-853c0ffa-6
0.537
EDJ-MED-ee81482e-1
0.535
MIC-UNK-c85ea37c-3
0.535