Molecular Properties | |
SMILES: | CNC(=O)CN1CC2(CCN(c3cncc4cc(S(C)(=N)=O)ccc34)C2=O)c2cc(Cl)ccc2C1=O |
MW: | 525.12 |
Fraction sp3: | 0.28 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 123.53 |
cLogP: | 2.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Double acyclic N=N and N=S bonds
Filter90_N_double_bond_S
S=N_(not_ring)
EDG-MED-b1ef7fe3-4
0.796
EDG-MED-b1ef7fe3-3
0.750
PET-UNK-14142a25-10
0.743
LUO-POS-9931618f-1
0.743
PET-UNK-14142a25-1
0.743
MIK-ENA-37e0b697-1
0.743
MIK-ENA-794411b8-1
0.743
LUO-POS-9931618f-2
0.743
EDJ-MED-8bb691af-8
0.743
EDJ-MED-7d88f880-2
0.727
PET-UNK-c6bcc80b-13
0.703
PET-UNK-c6bcc80b-6
0.703
LUO-POS-8c3e556a-1
0.692
EDG-MED-b1ef7fe3-1
0.692
LUO-POS-8c3e556a-2
0.692
EDJ-MED-7d88f880-3
0.661
EDG-MED-b1ef7fe3-2
0.661
EDJ-MED-b6c6ee2b-6
0.661
PET-UNK-14142a25-2
0.651
PET-UNK-14142a25-11
0.651
MAT-POS-38eb6498-6
0.649
MAT-POS-ddfe83c6-1
0.649
JOH-MSK-4bb3d434-1
0.633
EDJ-MED-976a33d5-2
0.629
LUO-POS-e1dab717-10
0.629
EDJ-MED-33064c06-7
0.629
EDJ-MED-b6c6ee2b-5
0.622
MAT-POS-38eb6498-4
0.622
EDJ-MED-33064c06-3
0.617
MAT-POS-853c0ffa-1
0.616
MAT-POS-1d5ab790-3
0.616
EDJ-MED-33064c06-1
0.614
EDJ-MED-33064c06-2
0.611
EDJ-MED-33064c06-18
0.611
EDJ-MED-33064c06-5
0.609
EDJ-MED-33064c06-12
0.609
EDJ-MED-33064c06-8
0.605
EDJ-MED-4cb9dd84-1
0.605
ALP-POS-c3a90b22-5
0.602
EDJ-MED-33064c06-6
0.602
EDJ-MED-3af0740c-1
0.600
EDJ-MED-33064c06-15
0.600
EDJ-MED-33064c06-9
0.598
ALP-POS-c3a90b22-12
0.598
EDJ-MED-33064c06-14
0.595
ALP-POS-c3a90b22-11
0.590
EDJ-MED-33064c06-10
0.590
EDJ-MED-33064c06-4
0.585
EDJ-MED-33064c06-17
0.585
VLA-UNK-61877630-5
0.574
VLA-UNK-8e615992-2
0.574
ALP-POS-afe0272e-2
0.571
EDJ-MED-9f4ac58c-4
0.570
EDJ-MED-9f4ac58c-8
0.570
EDJ-MED-4cb9dd84-2
0.556
MIK-ENA-434a856c-1
0.556
MIK-ENA-93ef1e28-1
0.556
PET-UNK-aa57768f-2
0.554
PET-UNK-aa57768f-3
0.554
PET-UNK-aa57768f-8
0.554
PET-UNK-aa57768f-9
0.554
VLA-UNK-61877630-4
0.552
VLA-UNK-8e615992-1
0.552
EDJ-MED-40e596c8-5
0.551
PET-UNK-4c71d490-7
0.551
EDJ-MED-0d144977-3
0.551
EDJ-MED-cc48ee33-7
0.551
PET-UNK-4c71d490-3
0.551
EDJ-MED-0d144977-2
0.547
LUO-POS-e1dab717-9
0.545
LUO-POS-e1dab717-2
0.542
EDJ-MED-976a33d5-1
0.542
MAT-POS-576f7758-2
0.542
MAT-POS-e48723dc-2
0.542
MAT-POS-e48723dc-1
0.542
EDJ-MED-0d144977-1
0.538
EDJ-MED-40e596c8-4
0.537
PET-UNK-aa57768f-7
0.534
PET-UNK-aa57768f-1
0.534
EDJ-MED-0d144977-5
0.533
ALP-POS-c3a90b22-1
0.533
EDJ-MED-98c0a822-3
0.533
ALP-POS-c3a90b22-8
0.529
MAT-POS-b4d6b7fc-7
0.528
LUO-POS-868e8996-8
0.525
PET-UNK-37c7074c-1
0.525
PET-UNK-37c7074c-3
0.525
PET-UNK-37c7074c-2
0.525
PET-UNK-37c7074c-4
0.525
PET-UNK-6af7266d-3
0.525
LUO-POS-868e8996-7
0.525
PET-UNK-6af7266d-1
0.525
MAT-POS-1bed62cf-2
0.525
EDJ-MED-9f4ac58c-5
0.525
EDJ-MED-9f4ac58c-1
0.525
ALP-POS-c3a90b22-3
0.525
EDJ-MED-33064c06-13
0.525
EDJ-MED-98c0a822-4
0.525
EDJ-MED-8bb691af-9
0.521
EDJ-MED-0d144977-4
0.521