Molecular Properties | |
SMILES: | CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=N)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 551.14 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 123.53 |
cLogP: | 3.33 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Double acyclic N=N and N=S bonds
Filter90_N_double_bond_S
S=N_(not_ring)
EDJ-MED-976a33d5-2
0.874
EDJ-MED-33064c06-7
0.874
LUO-POS-e1dab717-10
0.874
MAT-POS-576f7758-2
0.738
EDJ-MED-976a33d5-1
0.738
LUO-POS-e1dab717-2
0.738
MAT-POS-e48723dc-1
0.738
MAT-POS-e48723dc-2
0.738
EDJ-MED-7d88f880-1
0.727
LUO-POS-e1dab717-4
0.697
ALP-POS-c3a90b22-1
0.694
EDJ-MED-98c0a822-3
0.694
PET-UNK-14142a25-3
0.673
LUO-POS-e1dab717-14
0.673
PET-UNK-14142a25-12
0.673
EDJ-MED-b6c6ee2b-7
0.673
EDJ-MED-33064c06-11
0.658
ALP-POS-c3a90b22-9
0.658
EDJ-MED-5cd3920d-3
0.655
EDJ-MED-5cd3920d-4
0.655
LUO-POS-e1dab717-6
0.655
ALP-POS-c3a90b22-3
0.638
EDJ-MED-98c0a822-4
0.638
EDJ-MED-33064c06-13
0.638
EDJ-MED-4138fde9-5
0.631
EDJ-MED-7d88f880-3
0.625
LUO-POS-e1dab717-8
0.624
EDJ-MED-dfa1d800-1
0.602
EDJ-MED-dfa1d800-5
0.602
EDJ-MED-59d5ca70-1
0.595
EDJ-MED-d4864bdc-2
0.590
EDJ-MED-dfa1d800-4
0.588
EDJ-MED-dfa1d800-2
0.583
EDJ-MED-4138fde9-6
0.579
LUO-POS-e1dab717-9
0.579
EDJ-MED-dfa1d800-3
0.575
EDG-MED-b1ef7fe3-4
0.565
PET-UNK-4c71d490-4
0.549
PET-UNK-4c71d490-8
0.549
EDJ-MED-9f4ac58c-8
0.540
EDJ-MED-9f4ac58c-4
0.540
EDG-MED-b1ef7fe3-3
0.537
EDJ-MED-8bb691af-8
0.525
MIK-ENA-37e0b697-1
0.525
PET-UNK-14142a25-1
0.525
LUO-POS-9931618f-1
0.525
MIK-ENA-794411b8-1
0.525
LUO-POS-9931618f-2
0.525
PET-UNK-14142a25-10
0.525
EDJ-MED-fed7ac0b-2
0.524
PET-UNK-4c71d490-2
0.516
PET-UNK-4c71d490-6
0.516
PET-UNK-c6bcc80b-6
0.508
PET-UNK-c6bcc80b-13
0.508
ALP-POS-c3a90b22-5
0.504
PET-UNK-14142a25-9
0.504
PET-UNK-14142a25-18
0.504
PET-UNK-14142a25-7
0.500
PET-UNK-14142a25-16
0.500
EDJ-MED-9f4ac58c-1
0.496
EDJ-MED-9f4ac58c-5
0.496
EDJ-MED-9f4ac58c-3
0.492
EDJ-MED-9f4ac58c-7
0.492
PET-UNK-14142a25-5
0.492
PET-UNK-14142a25-14
0.492
JOH-MSK-4bb3d434-1
0.492
LUO-POS-8c3e556a-1
0.488
EDG-MED-b1ef7fe3-1
0.488
LUO-POS-8c3e556a-2
0.488
MAT-POS-853c0ffa-22
0.484
PET-UNK-14142a25-2
0.484
PET-UNK-14142a25-11
0.484
EDJ-MED-976a33d5-3
0.480
MAT-POS-b4d6b7fc-7
0.477
EDJ-MED-33064c06-5
0.477
EDJ-MED-7e491f08-2
0.476
EDJ-MED-33064c06-3
0.473
EDJ-MED-40e596c8-5
0.472
EDJ-MED-33064c06-1
0.469
EDJ-MED-b6c6ee2b-6
0.468
EDG-MED-b1ef7fe3-2
0.468
EDJ-MED-33064c06-12
0.465
EDJ-MED-33064c06-2
0.465
EDJ-MED-33064c06-18
0.465
ALP-POS-ecbed2ba-7
0.464
MAT-POS-69786b79-1
0.464
MAT-POS-576f7758-1
0.464
LUO-POS-e1dab717-1
0.464
MAT-POS-566864e2-3
0.464
MAT-POS-566864e2-4
0.464
EDJ-MED-33064c06-6
0.462
EDJ-MED-33064c06-10
0.462
MAT-POS-38eb6498-6
0.461
MAT-POS-ddfe83c6-1
0.461
EDJ-MED-4cb9dd84-1
0.461
EDJ-MED-33064c06-8
0.461
PET-UNK-37c7074c-2
0.460
PET-UNK-37c7074c-4
0.460
PET-UNK-aa57768f-2
0.459
PET-UNK-aa57768f-8
0.459