Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3sccc23)CNC(=O)c2ccc(Cl)cc21 |
MW: | 387.04 |
Fraction sp3: | 0.17 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 80.32 |
cLogP: | 3.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-f9b7ae87-4
0.656
ALP-POS-f1807566-3
0.656
PET-UNK-b38839dc-27
0.656
PET-UNK-f9b7ae87-5
0.653
PET-UNK-fe31e24a-3
0.646
PET-UNK-f9b7ae87-8
0.639
PET-UNK-b38839dc-28
0.639
PET-UNK-f9b7ae87-6
0.639
PET-UNK-fe31e24a-4
0.629
PET-UNK-b38839dc-29
0.622
PET-UNK-f9b7ae87-9
0.616
PET-UNK-f9b7ae87-7
0.610
PET-UNK-f9b7ae87-2
0.594
PET-UNK-e9bc7c59-7
0.592
PET-UNK-e9bc7c59-8
0.587
PET-UNK-e9bc7c59-9
0.570
PET-UNK-f9b7ae87-1
0.570
MAR-UCB-fd2e172f-24
0.551
PET-UNK-0df12184-5
0.551
PET-UNK-ab76d8f6-6
0.545
PET-UNK-c65ea24c-18
0.540
PET-UNK-81b485b5-4
0.529
PET-UNK-81b485b5-18
0.529
PET-UNK-c65ea24c-6
0.529
PET-UNK-ad758083-3
0.519
PET-UNK-c65ea24c-12
0.509
PET-UNK-7279c968-3
0.495
PET-UNK-0d6841fa-3
0.473
PET-UNK-407a74a5-18
0.430
PET-UNK-f360ae44-7
0.420
PET-UNK-f360ae44-15
0.420
PET-UNK-7f7e354d-2
0.415
PET-UNK-407a74a5-8
0.415
PET-UNK-7f7e354d-6
0.413
MAT-POS-22e8b45a-2
0.411
RAL-THA-176e263b-4
0.411
PET-UNK-fe31e24a-7
0.411
PET-UNK-407a74a5-13
0.411
JIN-POS-6dc588a4-22
0.406
JOH-UNI-e398da21-1
0.404
PET-UNK-fe31e24a-8
0.404
PET-UNK-ab76d8f6-2
0.400
PET-UNK-7f7e354d-4
0.400
MAT-POS-22e8b45a-3
0.400
PET-UNK-407a74a5-3
0.400
RAL-THA-176e263b-1
0.400
PET-UNK-f360ae44-4
0.393
PET-UNK-f360ae44-12
0.393
PET-UNK-b78139fa-18
0.393
PET-UNK-7f7e354d-1
0.393
PET-UNK-0df12184-1
0.391
PET-UNK-7f7e354d-5
0.389
MAT-POS-edabd372-2
0.389
PET-UNK-6e612674-1
0.389
PET-UNK-6e612674-9
0.389
PET-UNK-b78139fa-17
0.389
PET-UNK-7f7e354d-3
0.389
MAR-UCB-fd2e172f-31
0.387
PET-UNK-6e612674-10
0.385
MIC-UNK-e8d6fb58-1
0.385
PET-UNK-6e612674-2
0.385
PET-UNK-f360ae44-8
0.385
PET-UNK-f360ae44-16
0.385
PET-UNK-e9bc7c59-10
0.383
EDJ-MED-015fb6b4-1
0.381
PET-UNK-c65ea24c-14
0.381
EDJ-MED-827e7cb4-6
0.379
PET-UNK-b566c0b0-5
0.378
PET-UNK-b78139fa-12
0.378
PET-UNK-1abb40f2-1
0.378
PET-UNK-1abb40f2-3
0.378
MAR-UCB-fd2e172f-43
0.377
PET-UNK-b566c0b0-6
0.375
PET-UNK-4b4f2bb7-9
0.375
PET-UNK-f360ae44-14
0.374
PET-UNK-f360ae44-9
0.374
PET-UNK-f360ae44-1
0.374
PET-UNK-f360ae44-6
0.374
MAR-UCB-fd2e172f-28
0.374
PET-UNK-c65ea24c-2
0.374
PET-UNK-4d432d33-3
0.373
PET-UNK-4d432d33-4
0.373
PET-UNK-4d432d33-7
0.373
PET-UNK-4d432d33-8
0.373
PET-UNK-e9bc7c59-11
0.372
PET-UNK-4b4f2bb7-8
0.372
PET-UNK-f360ae44-5
0.371
PET-UNK-f360ae44-13
0.371
PET-UNK-c65ea24c-8
0.370
PET-UNK-b566c0b0-4
0.368
PET-UNK-f360ae44-2
0.368
PET-UNK-f360ae44-10
0.368
MAT-POS-d8472c4f-3
0.366
PET-UNK-b78139fa-14
0.366
MAT-POS-c7771779-2
0.366
MAT-POS-89e65850-1
0.366
PET-UNK-f4e47ebd-17
0.366
EDJ-MED-611d11e7-10
0.366
MAT-POS-a5ef2d74-3
0.366
MIC-UNK-ea4eb352-3
0.366