Molecular Properties | |
SMILES: | O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1[C@H]2CS(=O)(=O)C[C@H]12 |
MW: | 539.13 |
Fraction sp3: | 0.37 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 114.46 |
cLogP: | 3.34 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
KAD-UNI-8a629cb0-34
0.777
KAD-UNI-8a629cb0-24
0.743
KAD-UNI-8a629cb0-35
0.723
EDG-MED-971238d3-6
0.709
JAG-UCB-706446eb-3
0.692
RAL-THA-58fba2bc-3
0.692
EDG-MED-971238d3-9
0.692
EDG-MED-971238d3-3
0.692
ALP-POS-477dc5b7-3
0.676
EDG-MED-971238d3-7
0.673
EDG-MED-971238d3-8
0.673
JAG-UCB-706446eb-2
0.673
DAR-DIA-6a508060-13
0.673
EDJ-MED-28ec730d-2
0.667
JAG-UCB-706446eb-4
0.658
JAG-UCB-706446eb-1
0.655
KAD-UNI-8a629cb0-12
0.653
KAD-UNI-8a629cb0-3
0.650
DAR-DIA-6a508060-9
0.649
VLA-UCB-50c39ae8-10
0.649
VLA-UCB-05e51b3f-13
0.649
EDJ-MED-28ec730d-1
0.649
KAD-UNI-8a629cb0-4
0.642
KAD-UNI-8a629cb0-47
0.636
KAD-UNI-8a629cb0-19
0.634
EDG-MED-971238d3-2
0.632
MAT-POS-9db1e783-2
0.632
KAD-UNI-8a629cb0-22
0.632
EDG-MED-971238d3-10
0.630
MAT-POS-45b13633-4
0.630
RAL-THA-58fba2bc-1
0.630
MAT-POS-2bb0cf2b-1
0.626
MAT-POS-e6dd326d-1
0.626
EDG-MED-971238d3-5
0.626
MAT-POS-45b13633-1
0.626
MAT-POS-45b13633-3
0.624
MAT-POS-e6dd326d-3
0.624
DAR-DIA-ecdbc7dd-13
0.624
MAT-POS-e6dd326d-2
0.620
MAT-POS-45b13633-2
0.620
ALP-POS-67d5babe-1
0.619
RAL-THA-e002e396-2
0.618
RAL-THA-e002e396-11
0.618
KAD-UNI-8a629cb0-14
0.617
MAT-POS-e6dd326d-8
0.616
KAD-UNI-8a629cb0-11
0.616
DAR-DIA-ecdbc7dd-16
0.614
MAT-POS-5d65ec79-2
0.613
MAT-POS-e6dd326d-9
0.613
MAT-POS-f9802937-5
0.613
MAT-POS-f9802937-6
0.613
KAD-UNI-8a629cb0-18
0.611
KAD-UNI-8a629cb0-25
0.611
KAD-UNI-8a629cb0-26
0.610
KAD-UNI-8a629cb0-39
0.610
ALP-POS-67d5babe-2
0.610
KAD-UNI-8a629cb0-27
0.608
MAT-POS-5d65ec79-1
0.607
MAT-POS-f9802937-3
0.607
MAT-POS-f9802937-4
0.607
MAT-POS-45b13633-5
0.607
EDJ-MED-424a8a89-2
0.607
VLA-UCB-34f3ed0c-10
0.605
RAL-THA-e002e396-1
0.604
RAL-THA-e002e396-5
0.602
MAT-POS-e6dd326d-12
0.602
KAD-UNI-8a629cb0-28
0.602
KAD-UNI-8a629cb0-38
0.600
MAT-POS-e6dd326d-4
0.598
RAL-THA-e002e396-6
0.598
DAR-DIA-ecdbc7dd-4
0.598
EDJ-MED-f893e2a1-8
0.598
MAT-POS-e6dd326d-6
0.596
KAD-UNI-8a629cb0-29
0.595
DAR-DIA-ecdbc7dd-18
0.595
DAR-DIA-ecdbc7dd-2
0.595
ALP-UNI-0676e700-16
0.593
ALP-POS-67d5babe-5
0.592
RAL-THA-e002e396-8
0.591
RAL-THA-e002e396-13
0.591
MAT-POS-e6dd326d-5
0.591
EDJ-MED-f893e2a1-9
0.590
EDJ-MED-40433386-5
0.588
RAL-THA-e002e396-12
0.588
MAT-POS-e6dd326d-11
0.588
DAR-DIA-ecdbc7dd-3
0.588
MAT-POS-e6dd326d-10
0.586
EDJ-MED-40433386-10
0.586
EDJ-MED-d203f206-41
0.585
KAD-UNI-8a629cb0-36
0.584
KAD-UNI-8a629cb0-48
0.584
RAL-THA-e002e396-7
0.583
EDJ-MED-4c7486ba-1
0.581
EDJ-MED-4c7486ba-4
0.581
EDG-MED-70ae9412-2
0.581
MAT-POS-e6dd326d-7
0.581
KAD-UNI-8a629cb0-16
0.581
EDG-MED-ba1ac7b9-2
0.579
DAR-DIA-ecdbc7dd-5
0.578
DAR-DIA-ecdbc7dd-11
0.578