Molecular Properties | |
SMILES: | CN1[C@H](COCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCS1(=O)=O |
MW: | 529.14 |
Fraction sp3: | 0.38 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 97.83 |
cLogP: | 3.99 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
EDJ-MED-28ec730d-2
0.720
KAD-UNI-8a629cb0-29
0.708
KAD-UNI-8a629cb0-1
0.699
EDJ-MED-28ec730d-1
0.670
KAD-UNI-8a629cb0-36
0.669
ALP-POS-477dc5b7-3
0.667
EDG-MED-971238d3-9
0.667
RAL-THA-58fba2bc-3
0.667
EDG-MED-971238d3-3
0.667
JAG-UCB-706446eb-3
0.667
EDG-MED-971238d3-6
0.667
KAD-UNI-8a629cb0-44
0.653
JAG-UCB-706446eb-4
0.649
EDG-MED-971238d3-8
0.649
EDG-MED-971238d3-7
0.649
VLA-UCB-05e51b3f-13
0.641
DAR-DIA-6a508060-9
0.641
VLA-UCB-50c39ae8-10
0.641
JAG-UCB-706446eb-2
0.635
DAR-DIA-6a508060-13
0.635
KAD-UNI-8a629cb0-26
0.617
DAR-DIA-ecdbc7dd-13
0.616
DAR-DIA-ecdbc7dd-2
0.615
KAD-UNI-8a629cb0-27
0.615
MAT-POS-e6dd326d-2
0.613
MAT-POS-45b13633-2
0.613
ALP-POS-67d5babe-1
0.612
RAL-THA-e002e396-1
0.611
RAL-THA-e002e396-11
0.611
KAD-UNI-8a629cb0-14
0.610
MAT-POS-9db1e783-2
0.609
EDG-MED-971238d3-2
0.609
RAL-THA-e002e396-12
0.609
KAD-UNI-8a629cb0-4
0.608
MAT-POS-45b13633-4
0.607
EDG-MED-971238d3-10
0.607
RAL-THA-58fba2bc-1
0.607
DAR-DIA-ecdbc7dd-4
0.605
JAG-UCB-706446eb-1
0.605
KAD-UNI-8a629cb0-25
0.605
EDG-MED-971238d3-5
0.604
MAT-POS-e6dd326d-1
0.604
MAT-POS-2bb0cf2b-1
0.604
MAT-POS-45b13633-1
0.604
KAD-UNI-8a629cb0-39
0.603
MAT-POS-e6dd326d-3
0.602
MAT-POS-45b13633-3
0.602
ALP-POS-9c80c481-1
0.602
DAR-DIA-ecdbc7dd-18
0.602
EDJ-MED-424a8a89-2
0.600
KAD-UNI-8a629cb0-16
0.600
KAD-UNI-8a629cb0-32
0.600
MAT-POS-45b13633-5
0.600
VLA-UCB-34f3ed0c-10
0.598
RAL-THA-e002e396-2
0.596
KAD-UNI-8a629cb0-24
0.595
DAR-DIA-ecdbc7dd-3
0.595
RAL-THA-e002e396-5
0.595
EDJ-MED-15e90dfc-3
0.593
EDJ-MED-424a8a89-1
0.593
MAT-POS-f9802937-5
0.591
MAT-POS-f9802937-6
0.591
EDJ-MED-f893e2a1-8
0.591
MAT-POS-e6dd326d-4
0.591
MAT-POS-e6dd326d-9
0.591
MAT-POS-5d65ec79-2
0.591
KAD-UNI-8a629cb0-47
0.591
MAT-POS-e6dd326d-6
0.590
KAD-UNI-8a629cb0-35
0.589
MAT-POS-5d65ec79-1
0.586
MAT-POS-f9802937-3
0.586
MAT-POS-f9802937-4
0.586
ALP-UNI-0676e700-30
0.586
KAD-UNI-8a629cb0-34
0.586
DAR-DIA-ecdbc7dd-11
0.585
DAR-DIA-ecdbc7dd-5
0.585
MAT-POS-e6dd326d-5
0.585
MAT-POS-e6dd326d-12
0.581
EDJ-MED-fcba3f31-7
0.581
EDJ-MED-00143744-2
0.581
DAR-DIA-ecdbc7dd-16
0.580
MAT-POS-e6dd326d-10
0.580
MAT-POS-fc9ede84-1
0.579
EDJ-MED-fcba3f31-5
0.579
EDJ-MED-fcba3f31-4
0.579
EDJ-MED-8c98ee63-1
0.579
KAD-UNI-8a629cb0-48
0.578
RAL-THA-e002e396-6
0.578
RAL-THA-e002e396-7
0.576
EDJ-MED-15e90dfc-7
0.575
MAT-POS-e6dd326d-7
0.575
ALP-POS-67d5babe-5
0.574
EDG-MED-ba1ac7b9-2
0.573
RAL-THA-e002e396-13
0.571
EDG-MED-ba1ac7b9-30
0.570
EDJ-MED-f893e2a1-9
0.570
EDJ-MED-fcba3f31-8
0.569
EDJ-MED-f893e2a1-4
0.569
KAD-UNI-8a629cb0-18
0.568
EDJ-MED-15e90dfc-6
0.568