Molecular Properties | |
SMILES: | CS(=N)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1 |
MW: | 597.09 |
Fraction sp3: | 0.33 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 152.36 |
cLogP: | 3.69 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Double acyclic N=N and N=S bonds
Filter90_N_double_bond_S
Hetero_hetero
S=N_(not_ring)
EDJ-MED-9f4ac58c-4
0.875
EDJ-MED-9f4ac58c-1
0.825
EDJ-MED-9f4ac58c-3
0.784
EDJ-MED-9f4ac58c-2
0.750
EDJ-MED-9f4ac58c-8
0.711
EDJ-MED-9f4ac58c-5
0.664
EDJ-MED-7d88f880-1
0.661
EDJ-MED-9f4ac58c-7
0.636
EDJ-MED-7d88f880-2
0.625
EDJ-MED-9f4ac58c-6
0.610
MAT-POS-853c0ffa-15
0.585
ALP-POS-c3a90b22-8
0.557
EDJ-MED-976a33d5-2
0.540
EDJ-MED-33064c06-7
0.540
LUO-POS-e1dab717-10
0.540
EDJ-MED-fed7ac0b-3
0.532
EDG-MED-b1ef7fe3-4
0.508
PET-UNK-aa57768f-2
0.504
PET-UNK-aa57768f-8
0.504
MAT-POS-853c0ffa-22
0.504
EDJ-MED-33064c06-17
0.500
EDJ-MED-cbbe2dbb-2
0.485
EDG-MED-b1ef7fe3-3
0.484
PET-UNK-c6bcc80b-4
0.481
PET-UNK-c6bcc80b-11
0.481
MIK-ENA-5d9157e9-1
0.480
EDJ-MED-8bb691af-6
0.480
MIK-ENA-5d9157e9-2
0.480
ALP-POS-ecbed2ba-4
0.480
PET-UNK-aa57768f-3
0.479
PET-UNK-aa57768f-9
0.479
MAT-POS-853c0ffa-16
0.477
EDJ-MED-33064c06-15
0.477
EDJ-MED-b6c6ee2b-4
0.472
EDJ-MED-8bb691af-8
0.472
MIK-ENA-37e0b697-1
0.472
PET-UNK-14142a25-1
0.472
LUO-POS-9931618f-1
0.472
MIK-ENA-794411b8-1
0.472
LUO-POS-9931618f-2
0.472
PET-UNK-14142a25-10
0.472
PET-UNK-c6bcc80b-6
0.470
PET-UNK-c6bcc80b-13
0.470
EDJ-MED-0d144977-5
0.465
EDJ-MED-33064c06-1
0.465
EDJ-MED-0d144977-2
0.465
JOH-MSK-4bb3d434-1
0.464
EDJ-MED-5cd3920d-2
0.463
MAT-POS-853c0ffa-11
0.459
MIK-ENA-fe164c2a-1
0.458
EDJ-MED-cc48ee33-7
0.457
EDJ-MED-0d144977-3
0.457
EDJ-MED-0d144977-1
0.457
ALP-POS-c3a90b22-7
0.457
EDJ-MED-40e596c8-5
0.457
PET-UNK-37c7074c-1
0.457
PET-UNK-37c7074c-3
0.457
MAT-POS-853c0ffa-13
0.455
LUO-POS-e1dab717-9
0.455
PET-UNK-aa57768f-1
0.453
PET-UNK-aa57768f-7
0.453
ALP-POS-c3a90b22-5
0.453
EDJ-MED-5cd3920d-1
0.453
PET-UNK-aa57768f-5
0.452
PET-UNK-aa57768f-11
0.452
MIK-ENA-bb7b6957-1
0.452
EDJ-MED-b6c6ee2b-3
0.452
MIK-ENA-60569a44-1
0.452
EDJ-MED-94fddcec-5
0.452
ALP-POS-ecbed2ba-8
0.450
EDJ-MED-33064c06-2
0.450
EDJ-MED-33064c06-18
0.450
LUO-POS-8c3e556a-1
0.448
EDG-MED-b1ef7fe3-1
0.448
LUO-POS-8c3e556a-2
0.448
VLA-UNK-61877630-7
0.447
VLA-UNK-e334495f-1
0.447
EDJ-MED-33064c06-8
0.446
PET-UNK-37c7074c-2
0.445
PET-UNK-37c7074c-4
0.445
PET-UNK-6af7266d-3
0.445
PET-UNK-6af7266d-1
0.445
MAT-POS-40ad851a-2
0.444
LUO-POS-8484f2d3-1
0.444
MAT-POS-853c0ffa-9
0.444
MAT-POS-38eb6498-1
0.444
MIK-ENA-8063e9dc-1
0.444
LUO-POS-8484f2d3-2
0.444
MIK-ENA-7066949b-1
0.444
ALP-POS-ecbed2ba-15
0.444
EDJ-MED-0d144977-4
0.443
MAT-POS-1a788f51-4
0.441
EDJ-MED-4138fde9-7
0.440
MAT-POS-1a788f51-2
0.440
EDJ-MED-ee81482e-2
0.440
EDJ-MED-33064c06-5
0.439
EDJ-MED-33064c06-12
0.439
EDJ-MED-33064c06-14
0.439
MAT-POS-38eb6498-2
0.439
MAT-POS-576f7758-2
0.438