Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@]1(COCc2n[nH]c(=O)s2)CCOc2ccc(Cl)cc21 |
MW: | 482.08 |
Fraction sp3: | 0.22 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 106.2 |
cLogP: | 3.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-fcba3f31-10
0.776
RAL-THA-e002e396-12
0.731
ALP-POS-9c80c481-1
0.720
EDJ-MED-fcba3f31-3
0.718
MAT-POS-fc9ede84-1
0.706
RAL-THA-e002e396-11
0.702
EDJ-MED-60df06f3-1
0.696
EDJ-MED-00143744-1
0.696
EDJ-MED-fcba3f31-5
0.691
EDJ-MED-fcba3f31-4
0.691
EDJ-MED-fcba3f31-2
0.685
EDJ-MED-fcba3f31-9
0.672
RAL-THA-e002e396-13
0.670
EDJ-MED-fcba3f31-6
0.667
LEE-CAM-7ab9b158-3
0.667
CHO-MSK-5891c1ff-7
0.661
EDJ-MED-00143744-2
0.661
MAT-POS-9db1e783-2
0.654
EDG-MED-971238d3-2
0.654
EDJ-MED-fcba3f31-8
0.649
LEE-CAM-7ab9b158-2
0.648
EDJ-MED-fcba3f31-7
0.647
EDG-MED-971238d3-5
0.632
MAT-POS-2bb0cf2b-1
0.632
MAT-POS-e6dd326d-1
0.632
MAT-POS-45b13633-1
0.632
DAR-DIA-ecdbc7dd-13
0.630
MAT-POS-45b13633-3
0.630
MAT-POS-e6dd326d-3
0.630
EDJ-MED-fcba3f31-11
0.628
MAT-POS-e6dd326d-2
0.626
MAT-POS-45b13633-2
0.626
EDJ-MED-fcba3f31-1
0.625
RAL-THA-e002e396-1
0.624
MAT-POS-45b13633-4
0.620
EDG-MED-971238d3-9
0.620
JAG-UCB-706446eb-3
0.620
EDG-MED-971238d3-3
0.620
EDG-MED-971238d3-6
0.620
RAL-THA-58fba2bc-3
0.620
RAL-THA-58fba2bc-1
0.620
EDG-MED-971238d3-10
0.620
DAR-DIA-ecdbc7dd-4
0.618
MAT-POS-f9802937-6
0.618
MAT-POS-5d65ec79-2
0.618
MAT-POS-e6dd326d-4
0.618
MAT-POS-e6dd326d-9
0.618
MAT-POS-f9802937-5
0.618
MAT-POS-45b13633-5
0.613
EDJ-MED-28ec730d-2
0.613
RAL-THA-e002e396-2
0.609
MAT-POS-e6dd326d-8
0.607
ALP-POS-477dc5b7-3
0.607
DAR-DIA-ecdbc7dd-3
0.607
EDJ-MED-f893e2a1-8
0.604
RAL-THA-e002e396-6
0.604
EDG-MED-971238d3-8
0.604
EDG-MED-971238d3-7
0.604
EDJ-MED-15e90dfc-2
0.603
KAD-UNI-8a629cb0-46
0.603
LEE-CAM-7ab9b158-1
0.603
MAT-POS-e6dd326d-6
0.602
DAR-DIA-ecdbc7dd-2
0.600
DAR-DIA-ecdbc7dd-18
0.600
MAT-POS-e6dd326d-7
0.600
EDJ-MED-424a8a89-2
0.598
MAT-POS-5d65ec79-1
0.598
MAT-POS-f9802937-3
0.598
MAT-POS-f9802937-4
0.598
LEE-CAM-7ab9b158-4
0.597
DAR-DIA-ecdbc7dd-11
0.596
MAT-POS-e6dd326d-5
0.596
EDJ-MED-28ec730d-1
0.596
EDJ-MED-f893e2a1-4
0.593
MAT-POS-e6dd326d-11
0.593
RAL-THA-e002e396-5
0.593
MAT-POS-e6dd326d-12
0.593
ALP-UNI-0676e700-4
0.592
DAR-DIA-ecdbc7dd-16
0.591
EDJ-MED-15e90dfc-3
0.591
JAG-UCB-706446eb-2
0.591
DAR-DIA-6a508060-13
0.591
MAT-POS-e6dd326d-10
0.591
EDJ-MED-424a8a89-1
0.591
JAG-UCB-706446eb-4
0.591
JAG-UCB-706446eb-1
0.590
JAG-UCB-706446eb-6
0.588
RAL-THA-e002e396-7
0.588
ALP-UNI-76695c4f-10
0.587
KAD-UNI-8a629cb0-31
0.587
EDJ-MED-4c7486ba-1
0.586
EDG-MED-70ae9412-2
0.586
EDJ-MED-15e90dfc-7
0.586
RAL-THA-e002e396-3
0.586
EDJ-MED-4c7486ba-4
0.586
EDJ-MED-d203f206-7
0.583
VLA-UCB-34f3ed0c-10
0.583
RAL-THA-e002e396-8
0.583
DAR-DIA-ecdbc7dd-5
0.583
EDJ-MED-d203f206-12
0.582