Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Nc1cncc2ccccc12)C1(CNC[C@@]2(O)CCSC2)CCOc2ccc(Cl)cc21 |
| MW: | 483.14 |
| Fraction sp3: | 0.36 |
| HBA: | 6 |
| HBD: | 3 |
| Rotatable Bonds: | 6 |
| TPSA: | 83.48 |
| cLogP: | 4.0 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Long aliphatic chain
EDJ-MED-f893e2a1-8
0.755
EDJ-MED-f893e2a1-3
0.745
MAT-POS-3b97339c-1
0.740
EDJ-MED-40433386-7
0.740
EDJ-MED-4c7486ba-9
0.740
EDJ-MED-4c7486ba-12
0.740
EDJ-MED-40433386-3
0.740
MAT-POS-e6dd326d-11
0.740
EDJ-MED-15e90dfc-3
0.735
EDJ-MED-424a8a89-1
0.735
MAT-POS-e6dd326d-10
0.735
MAT-POS-e6dd326d-2
0.732
MAT-POS-45b13633-2
0.732
EDJ-MED-8c98ee63-1
0.731
EDJ-MED-15e90dfc-7
0.728
MAT-POS-e6dd326d-13
0.718
MAT-POS-e6dd326d-6
0.716
EDJ-MED-f893e2a1-2
0.710
MAT-POS-e6dd326d-8
0.706
MAT-POS-e6dd326d-4
0.703
MAT-POS-e6dd326d-9
0.703
DAR-DIA-ecdbc7dd-16
0.702
EDJ-MED-424a8a89-2
0.696
MAT-POS-e6dd326d-7
0.695
EDJ-MED-15e90dfc-4
0.694
MAT-POS-e6dd326d-5
0.692
MAT-POS-e6dd326d-12
0.689
EDG-MED-971238d3-5
0.687
MAT-POS-e6dd326d-1
0.687
MAT-POS-45b13633-1
0.687
MAT-POS-2bb0cf2b-1
0.687
EDJ-MED-40433386-10
0.686
EDJ-MED-f893e2a1-10
0.685
KAD-UNI-b13decd3-3
0.682
MAT-POS-24589f88-12
0.682
EDJ-MED-f893e2a1-1
0.679
EDJ-MED-15e90dfc-1
0.679
MAT-POS-9db1e783-2
0.677
EDG-MED-971238d3-2
0.677
RAL-THA-e002e396-1
0.676
RAL-THA-e002e396-11
0.676
EDG-MED-971238d3-3
0.673
EDG-MED-971238d3-10
0.673
MAT-POS-45b13633-4
0.673
RAL-THA-58fba2bc-1
0.673
RAL-THA-58fba2bc-3
0.673
EDG-MED-971238d3-6
0.673
EDJ-MED-40433386-4
0.673
EDJ-MED-f893e2a1-9
0.673
EDJ-MED-f893e2a1-6
0.667
EDJ-MED-8c98ee63-2
0.667
EDJ-MED-f893e2a1-7
0.667
EDJ-MED-15e90dfc-6
0.667
KAD-UNI-cb0f2bbc-22
0.667
MAT-POS-61f37a1a-3
0.667
EDJ-MED-4c7486ba-1
0.664
EDJ-MED-4c7486ba-4
0.664
EDG-MED-70ae9412-2
0.664
KAD-UNI-b13decd3-12
0.661
EDJ-MED-15e90dfc-5
0.657
EDG-MED-971238d3-9
0.657
JAG-UCB-706446eb-3
0.657
EDJ-MED-40433386-5
0.655
RAL-THA-e002e396-6
0.654
EDG-MED-971238d3-7
0.654
EDJ-MED-15e90dfc-2
0.651
DAR-DIA-ecdbc7dd-13
0.650
MAT-POS-e6dd326d-3
0.650
MAT-POS-45b13633-3
0.650
KAD-UNI-b13decd3-10
0.650
KAD-UNI-cb0f2bbc-10
0.650
MAT-POS-61f37a1a-1
0.650
EDJ-MED-28ec730d-2
0.648
MAT-POS-45b13633-5
0.648
KAD-UNI-b13decd3-4
0.647
MAT-POS-7174c657-4
0.647
MAT-POS-24589f88-9
0.647
RAL-THA-e002e396-2
0.644
ALP-POS-477dc5b7-3
0.642
DAR-DIA-ecdbc7dd-3
0.642
RAL-THA-e002e396-12
0.642
JAG-UCB-706446eb-4
0.639
KAD-UNI-cb0f2bbc-16
0.639
MAT-POS-61f37a1a-6
0.639
MAT-POS-f9802937-6
0.638
MAT-POS-5d65ec79-2
0.638
DAR-DIA-ecdbc7dd-4
0.638
EDG-MED-971238d3-8
0.638
MAT-POS-f9802937-5
0.638
ALP-UNI-0676e700-7
0.638
KAD-UNI-cb0f2bbc-15
0.638
KAD-UNI-cb0f2bbc-18
0.638
KAD-UNI-b13decd3-9
0.638
MAT-POS-61f37a1a-9
0.638
MAT-POS-e6dd326d-14
0.634
KAD-UNI-b13decd3-7
0.633
KAD-UNI-cb0f2bbc-9
0.633
MAT-POS-a3f7f96a-9
0.633
MAT-POS-f9802937-3
0.632
MAT-POS-5d65ec79-1
0.632