Molecular Properties | |
SMILES: | CS(=O)(=O)N1CCC(OCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1 |
MW: | 543.16 |
Fraction sp3: | 0.41 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 97.83 |
cLogP: | 4.38 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
Hetero_hetero
KAD-UNI-8a629cb0-44
0.880
KAD-UNI-8a629cb0-1
0.754
EDJ-MED-28ec730d-2
0.733
DAR-DIA-6a508060-13
0.706
EDG-MED-971238d3-9
0.695
JAG-UCB-706446eb-3
0.695
EDJ-MED-28ec730d-1
0.682
EDG-MED-971238d3-3
0.679
EDG-MED-971238d3-6
0.679
RAL-THA-58fba2bc-3
0.679
ALP-POS-477dc5b7-3
0.679
KAD-UNI-8a629cb0-38
0.669
JAG-UCB-706446eb-4
0.661
EDG-MED-971238d3-7
0.661
EDG-MED-971238d3-8
0.661
RAL-THA-e002e396-1
0.651
KAD-UNI-8a629cb0-14
0.647
JAG-UCB-706446eb-2
0.646
MAT-POS-e6dd326d-4
0.645
VLA-UCB-05e51b3f-13
0.638
DAR-DIA-6a508060-9
0.638
VLA-UCB-50c39ae8-10
0.638
RAL-THA-e002e396-2
0.636
ALP-POS-5bb456a5-1
0.635
ALP-POS-2da19ca7-7
0.635
ALP-UNI-8e43a71e-5
0.635
ALP-UNI-3496895b-5
0.635
ALP-POS-5bb456a5-2
0.635
RAL-THA-e002e396-5
0.634
DAR-DIA-ecdbc7dd-13
0.627
EDJ-MED-15e90dfc-7
0.626
KAD-UNI-8a629cb0-27
0.625
KAD-UNI-8a629cb0-29
0.624
MAT-POS-45b13633-2
0.624
MAT-POS-e6dd326d-2
0.624
MAT-POS-e6dd326d-5
0.623
VLA-UCB-34f3ed0c-10
0.622
RAL-THA-e002e396-11
0.622
ALP-UNI-0676e700-30
0.621
MAT-POS-9db1e783-2
0.620
EDG-MED-971238d3-2
0.620
EDJ-MED-00143744-2
0.617
DAR-DIA-ecdbc7dd-4
0.616
RAL-THA-e002e396-6
0.616
JAG-UCB-706446eb-1
0.615
MAT-POS-e6dd326d-1
0.615
EDG-MED-971238d3-5
0.615
MAT-POS-2bb0cf2b-1
0.615
MAT-POS-45b13633-1
0.615
MAT-POS-e6dd326d-6
0.614
RAL-THA-e002e396-7
0.614
KAD-UNI-8a629cb0-26
0.613
KAD-UNI-8a629cb0-39
0.613
MAT-POS-e6dd326d-3
0.613
MAT-POS-45b13633-3
0.613
DAR-DIA-ecdbc7dd-18
0.612
EDJ-MED-424a8a89-2
0.611
MAT-POS-45b13633-5
0.611
DAR-DIA-ecdbc7dd-5
0.609
DAR-DIA-ecdbc7dd-3
0.605
RAL-THA-e002e396-12
0.605
RAL-THA-e002e396-9
0.605
ALP-UNI-3496895b-9
0.605
KAD-UNI-80f122c8-5
0.605
ALP-UNI-8e43a71e-9
0.605
KAD-UNI-8a629cb0-17
0.605
ALP-UNI-76695c4f-8
0.605
EDG-MED-971238d3-10
0.604
MAT-POS-45b13633-4
0.604
RAL-THA-58fba2bc-1
0.604
DAR-DIA-ecdbc7dd-16
0.603
EDJ-MED-15e90dfc-3
0.603
EDJ-MED-424a8a89-1
0.603
MAT-POS-f9802937-5
0.602
MAT-POS-f9802937-6
0.602
MAT-POS-e6dd326d-9
0.602
MAT-POS-5d65ec79-2
0.602
EDJ-MED-f893e2a1-8
0.602
EDJ-MED-8c98ee63-1
0.602
LEE-CAM-7ab9b158-1
0.602
KAD-UNI-8a629cb0-47
0.600
KAD-UNI-8a629cb0-35
0.598
DAR-DIA-ecdbc7dd-2
0.598
KAD-UNI-8a629cb0-43
0.597
ALP-POS-67d5babe-1
0.597
KAD-UNI-8a629cb0-16
0.597
MAT-POS-f9802937-3
0.596
MAT-POS-f9802937-4
0.596
MAT-POS-5d65ec79-1
0.596
KAD-UNI-8a629cb0-34
0.595
ALP-POS-67d5babe-4
0.595
EDG-MED-ba1ac7b9-2
0.595
RAL-THA-e002e396-10
0.595
DAR-DIA-ecdbc7dd-11
0.595
RAL-THA-e002e396-8
0.595
KAD-UNI-8a629cb0-4
0.592
EDJ-MED-fcba3f31-8
0.592
MAT-POS-e6dd326d-8
0.591
MAT-POS-e6dd326d-12
0.591
MAT-POS-e6dd326d-10
0.590