Molecular Properties | |
SMILES: | CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)COC1 |
MW: | 526.11 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 108.91 |
cLogP: | 2.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated haloaromatics
Oxetanes, thietanes
EDJ-MED-12c4873b-2
EDJ-MED-976a33d5-3
0.866
EDJ-MED-98c0a822-1
0.859
ALP-POS-4483ae88-2
0.692
LUO-POS-e1dab717-11
0.658
ALP-POS-c3a90b22-3
0.646
EDJ-MED-98c0a822-4
0.646
EDJ-MED-33064c06-13
0.646
ALP-POS-c3a90b22-4
0.643
LUO-POS-e1dab717-12
0.621
ALP-POS-ecbed2ba-7
0.598
MAT-POS-69786b79-1
0.598
MAT-POS-576f7758-1
0.598
MAT-POS-566864e2-3
0.598
MAT-POS-566864e2-4
0.598
LUO-POS-e1dab717-1
0.598
MAT-POS-576f7758-2
0.596
EDJ-MED-976a33d5-1
0.596
LUO-POS-e1dab717-2
0.596
MAT-POS-e48723dc-1
0.596
MAT-POS-e48723dc-2
0.596
ALP-POS-c3a90b22-2
0.588
ALP-POS-c3a90b22-1
0.586
EDJ-MED-98c0a822-3
0.586
EDJ-MED-8bb691af-8
0.586
MIK-ENA-37e0b697-1
0.586
PET-UNK-14142a25-1
0.586
LUO-POS-9931618f-1
0.586
MIK-ENA-794411b8-1
0.586
LUO-POS-9931618f-2
0.586
PET-UNK-14142a25-10
0.586
ALP-POS-c3a90b22-10
0.585
EDJ-MED-33064c06-11
0.583
ALP-POS-c3a90b22-9
0.583
EDJ-MED-94fddcec-4
0.570
EDJ-MED-d4864bdc-3
0.570
ALP-POS-41e2080f-1
0.570
ALP-POS-c3a90b22-6
0.565
EDJ-MED-8bb691af-4
0.558
LUO-POS-868e8996-11
0.558
MAT-POS-c7726e07-5
0.558
MAT-POS-c7726e07-6
0.558
LUO-POS-868e8996-12
0.558
VLA-UNK-f2612802-2
0.556
ALP-POS-4483ae88-1
0.550
EDJ-MED-f9b78f78-4
0.550
ALP-POS-c3a90b22-5
0.547
JAG-UCB-f37eaa14-9
0.545
VLA-UNK-8e615992-1
0.538
VLA-UNK-61877630-4
0.538
VLA-UNK-f2612802-1
0.538
EDJ-MED-7587a9ee-3
0.536
JOH-MSK-4bb3d434-1
0.534
VLA-UNK-f2612802-3
0.533
ALP-POS-afe0272e-2
0.530
MIK-ENA-1494235a-1
0.529
MIK-ENA-4ed700b1-1
0.529
MIK-ENA-4a1c9a78-1
0.529
LUO-POS-ed2cfb03-2
0.522
MAT-POS-69786b79-3
0.521
VLA-UNK-61877630-5
0.521
VLA-UNK-8e615992-2
0.521
VLA-UNK-5d8210f0-2
0.521
EDJ-MED-33064c06-15
0.521
EDJ-MED-33064c06-4
0.520
JAG-UCB-f37eaa14-7
0.517
LUO-POS-e1dab717-13
0.517
PET-UNK-14142a25-3
0.516
LUO-POS-e1dab717-14
0.516
PET-UNK-14142a25-12
0.516
EDJ-MED-33064c06-5
0.516
EDJ-MED-33064c06-12
0.516
LUO-POS-e1dab717-19
0.513
PET-UNK-14142a25-2
0.513
PET-UNK-14142a25-11
0.513
VLA-UNK-5d8210f0-1
0.513
EDJ-MED-6b23330e-1
0.512
EDJ-MED-4cb9dd84-1
0.512
MAT-POS-e75f6e44-4
0.512
EDJ-MED-6b23330e-5
0.512
EDJ-MED-40e596c8-3
0.512
EDJ-MED-40e596c8-4
0.512
EDJ-MED-33064c06-3
0.512
EDJ-MED-59d5ca70-1
0.512
JAG-UCB-f37eaa14-3
0.509
JAG-UCB-f37eaa14-6
0.509
VLA-UNK-8e615992-3
0.508
EDJ-MED-cc48ee33-3
0.508
MAT-POS-e75f6e44-7
0.508
EDJ-MED-33064c06-1
0.508
EDJ-MED-6b23330e-4
0.508
ALP-POS-c3a90b22-12
0.508
EDJ-MED-33064c06-9
0.508
EDJ-MED-59d5ca70-2
0.508
MAT-POS-e75f6e44-20
0.508
EDJ-MED-40e596c8-1
0.504
ALP-POS-ecbed2ba-12
0.504
ALP-POS-ecbed2ba-14
0.504
MAT-POS-566864e2-1
0.504
MAT-POS-566864e2-2
0.504
EDJ-MED-33064c06-2
0.504