Molecular Properties | |
SMILES: | O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1C[C@@H]2CC[C@H](C1)S2(=O)=O |
MW: | 553.14 |
Fraction sp3: | 0.39 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 114.46 |
cLogP: | 4.02 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
DAR-DIA-ecdbc7dd-16
0.804
ALP-UNI-0676e700-7
0.713
MAT-POS-e6dd326d-9
0.705
MAT-POS-e6dd326d-7
0.697
MAT-POS-e6dd326d-8
0.692
MAT-POS-e6dd326d-12
0.692
EDJ-MED-40433386-9
0.689
EDJ-MED-40433386-5
0.688
MAT-POS-e6dd326d-6
0.685
ALP-UNI-0676e700-24
0.684
MAT-POS-e6dd326d-2
0.683
MAT-POS-45b13633-2
0.683
EDJ-MED-40433386-4
0.676
MAT-POS-e6dd326d-4
0.673
EDJ-MED-40433386-10
0.673
EDG-MED-70ae9412-2
0.667
EDJ-MED-4c7486ba-1
0.667
EDJ-MED-4c7486ba-4
0.667
EDJ-MED-424a8a89-2
0.667
MAT-POS-e6dd326d-5
0.664
MAT-POS-e6dd326d-11
0.661
ALP-UNI-0676e700-19
0.658
KAD-UNI-8a629cb0-41
0.658
EDJ-MED-f893e2a1-8
0.657
EDJ-MED-40433386-8
0.655
ALP-UNI-0676e700-2
0.650
EDJ-MED-4c7486ba-9
0.649
EDJ-MED-40433386-3
0.649
MAT-POS-3b97339c-1
0.649
EDJ-MED-4c7486ba-12
0.649
EDJ-MED-40433386-7
0.649
EDJ-MED-f893e2a1-9
0.646
EDJ-MED-15e90dfc-5
0.646
RAL-THA-58fba2bc-3
0.645
EDG-MED-971238d3-3
0.645
ALP-UNI-0676e700-30
0.645
MAT-POS-e6dd326d-10
0.643
MAT-POS-e6dd326d-13
0.643
EDJ-MED-4c7486ba-7
0.642
EDJ-MED-40433386-1
0.642
MAT-POS-932d1078-1
0.642
EDJ-MED-4c7486ba-10
0.642
EDJ-MED-f893e2a1-3
0.637
EDG-MED-971238d3-2
0.632
MAT-POS-9db1e783-2
0.632
ALP-POS-477dc5b7-3
0.631
DAR-DIA-ecdbc7dd-3
0.631
ALP-UNI-0676e700-11
0.630
EDJ-MED-424a8a89-1
0.628
EDJ-MED-15e90dfc-3
0.628
ALP-UNI-0676e700-21
0.628
EDG-MED-971238d3-8
0.627
DAR-DIA-ecdbc7dd-4
0.627
MAT-POS-45b13633-1
0.626
MAT-POS-e6dd326d-1
0.626
EDG-MED-971238d3-5
0.626
MAT-POS-2bb0cf2b-1
0.626
EDJ-MED-15e90dfc-2
0.626
ALP-UNI-0676e700-3
0.625
EDJ-MED-15e90dfc-4
0.624
DAR-DIA-ecdbc7dd-13
0.624
EDJ-MED-15e90dfc-7
0.623
EDJ-MED-4c7486ba-2
0.622
EDJ-MED-4c7486ba-5
0.622
EDJ-MED-4c7486ba-3
0.622
EDJ-MED-4c7486ba-6
0.622
EDG-MED-70ae9412-1
0.622
DAR-DIA-6a508060-9
0.621
VLA-UCB-50c39ae8-10
0.621
VLA-UCB-05e51b3f-13
0.621
ALP-UNI-0676e700-29
0.620
DAR-DIA-ecdbc7dd-11
0.619
EDJ-MED-40433386-6
0.618
EDJ-MED-f893e2a1-4
0.615
ALP-UNI-0676e700-13
0.615
EDG-MED-971238d3-6
0.615
EDG-MED-971238d3-9
0.615
RAL-THA-58fba2bc-1
0.615
EDG-MED-971238d3-10
0.615
JAG-UCB-706446eb-3
0.615
MAT-POS-45b13633-4
0.615
DAR-DIA-6a508060-13
0.614
EDJ-MED-8c98ee63-2
0.613
EDJ-MED-f893e2a1-6
0.613
EDJ-MED-15e90dfc-6
0.613
EDJ-MED-8c98ee63-1
0.612
EDJ-MED-15e90dfc-1
0.610
MAT-POS-e6dd326d-14
0.610
EDJ-MED-f893e2a1-2
0.610
EDJ-MED-f893e2a1-1
0.610
MAT-POS-45b13633-3
0.609
MAT-POS-e6dd326d-3
0.609
EDJ-MED-28ec730d-2
0.607
ALP-UNI-0676e700-27
0.606
RAL-THA-e002e396-8
0.605
ALP-UNI-0676e700-10
0.605
RAL-THA-e002e396-2
0.604
RAL-THA-e002e396-1
0.604
RAL-THA-e002e396-11
0.604
ALP-UNI-0676e700-5
0.603