Molecular Properties | |
SMILES: | N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5sccc45)C3=O)C2)CC1 |
MW: | 512.07 |
Fraction sp3: | 0.38 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 94.37 |
cLogP: | 4.07 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
PET-UNK-df7eb4e6-7
1.000
ALP-POS-ecbed2ba-4
0.710
EDJ-MED-8bb691af-6
0.710
MIK-ENA-5d9157e9-1
0.710
MIK-ENA-5d9157e9-2
0.710
PET-UNK-df7eb4e6-8
0.706
PET-UNK-df7eb4e6-4
0.706
EDJ-MED-b6c6ee2b-4
0.701
MAT-POS-853c0ffa-13
0.670
MAT-POS-853c0ffa-15
0.667
ALP-POS-ecbed2ba-8
0.667
MIK-ENA-bb7b6957-1
0.661
EDJ-MED-5cd3920d-2
0.661
EDJ-MED-b6c6ee2b-3
0.661
MIK-ENA-60569a44-1
0.661
MAT-POS-853c0ffa-6
0.658
ALP-POS-ecbed2ba-15
0.655
MAT-POS-853c0ffa-11
0.641
MAT-POS-38eb6498-2
0.639
MAT-POS-853c0ffa-5
0.637
MAT-POS-1d5ab790-1
0.637
ALP-POS-ecbed2ba-11
0.632
EDJ-MED-5cd3920d-1
0.630
EDJ-MED-705e09b8-2
0.628
ALP-POS-ecbed2ba-2
0.627
PET-UNK-c6bcc80b-4
0.625
PET-UNK-c6bcc80b-11
0.625
EDJ-MED-4138fde9-7
0.621
EDJ-MED-ee81482e-1
0.620
MAT-POS-1a788f51-1
0.620
PET-UNK-94036022-9
0.611
PET-UNK-94036022-2
0.611
MAT-POS-1a788f51-2
0.610
EDJ-MED-ee81482e-2
0.610
MAT-POS-1a788f51-4
0.606
EDJ-MED-4138fde9-1
0.605
ALP-POS-133e7cd9-2
0.603
PET-UNK-df7eb4e6-1
0.602
PET-UNK-df7eb4e6-5
0.602
MAT-POS-853c0ffa-9
0.600
MAT-POS-38eb6498-1
0.600
LUO-POS-8484f2d3-1
0.600
MIK-ENA-8063e9dc-1
0.600
MIK-ENA-7066949b-1
0.600
LUO-POS-8484f2d3-2
0.600
EDJ-MED-ee81482e-5
0.595
MAT-POS-40ad851a-4
0.595
EDJ-MED-468565e0-1
0.595
EDJ-MED-468565e0-5
0.595
LUO-POS-d1147590-1
0.595
MAT-POS-40ad851a-3
0.591
EDJ-MED-ee81482e-4
0.591
MAT-POS-40ad851a-2
0.586
MAT-POS-40ad851a-5
0.586
MAT-POS-1a788f51-3
0.586
EDJ-MED-468565e0-4
0.581
EDJ-MED-ee81482e-3
0.577
EDJ-MED-468565e0-2
0.573
ALP-POS-ecbed2ba-22
0.571
EDJ-MED-accc2c4d-1
0.569
EDJ-MED-468565e0-3
0.568
EDJ-MED-4138fde9-2
0.568
ALP-POS-ecbed2ba-3
0.565
PET-UNK-94036022-3
0.565
EDJ-MED-accc2c4d-3
0.565
PET-UNK-94036022-10
0.565
MAT-POS-40ad851a-1
0.564
VLA-UNK-61877630-8
0.558
VLA-UNK-e334495f-2
0.558
PET-UNK-143b31ee-1
0.554
PET-UNK-143b31ee-4
0.554
EDJ-MED-5cd3920d-5
0.546
ALP-POS-ecbed2ba-6
0.546
EDJ-MED-5cd3920d-6
0.546
VLA-UNK-61877630-10
0.546
ALP-POS-ecbed2ba-1
0.542
ALP-POS-ecbed2ba-13
0.542
MAT-POS-853c0ffa-22
0.537
LUO-POS-868e8996-10
0.533
LUO-POS-868e8996-9
0.533
MAT-POS-1bed62cf-1
0.533
MAT-POS-853c0ffa-21
0.529
EDJ-MED-accc2c4d-4
0.525
EDJ-MED-3707c4bc-1
0.525
EDJ-MED-3707c4bc-2
0.525
MAT-POS-853c0ffa-18
0.525
VLA-UNK-e334495f-1
0.525
VLA-UNK-61877630-7
0.525
ALP-POS-ecbed2ba-5
0.521
MAT-POS-853c0ffa-16
0.520
EDJ-MED-4138fde9-8
0.517
MAT-POS-853c0ffa-8
0.516
MAT-POS-853c0ffa-14
0.516
PET-UNK-143b31ee-5
0.516
PET-UNK-143b31ee-2
0.516
ALP-POS-c3a90b22-7
0.512
MAT-POS-853c0ffa-20
0.512
EDJ-MED-7587a9ee-3
0.509
LUO-POS-e1dab717-15
0.508
EDJ-MED-4138fde9-9
0.504