Molecular Properties | |
SMILES: | CC(C)SCOCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1 |
MW: | 436.1 |
Fraction sp3: | 0.43 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 8 |
TPSA: | 42.43 |
cLogP: | 5.46 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
Aliphatic long chain
het-C-het not in ring
Long aliphatic chain
JAG-UCB-a3ef7265-20
MAK-UNK-d508046f-17
0.744
MAK-UNK-d508046f-9
0.711
MAK-UNK-d508046f-8
0.684
MAK-UNK-d508046f-11
0.680
MAK-UNK-d508046f-7
0.677
MAK-UNK-d508046f-16
0.670
MAK-UNK-d508046f-5
0.670
MAK-UNK-d508046f-6
0.667
MAK-UNK-d508046f-3
0.667
MAK-UNK-d508046f-15
0.653
MAK-UNK-d508046f-14
0.653
MAK-UNK-d508046f-13
0.646
MAK-UNK-d508046f-19
0.640
MAK-UNK-d508046f-2
0.632
MAK-UNK-d508046f-20
0.632
MAK-UNK-d508046f-12
0.618
MAK-UNK-d508046f-4
0.613
MAK-UNK-d508046f-1
0.593
MAK-UNK-d508046f-10
0.593
MAT-POS-78e1d523-1
0.345
JAN-GHE-83b26c96-16
0.295
MAK-UNK-8fdbca50-30
0.285
THO-SYG-f9b2970d-8
0.275
RAL-THA-3d7a794f-3
0.271
THO-SYG-f9b2970d-3
0.270
JOR-UNI-2fc98d0b-8
0.268
JUL-TUD-06b2044f-90
0.268
THO-SYG-f9b2970d-4
0.263
JOR-UNI-2fc98d0b-12
0.263
MAT-POS-a54ce14d-1
0.260
RAL-THA-9041a04d-4
0.260
SEA-TRI-8ad086cf-1
0.258
MAK-UNK-8fdbca50-16
0.257
MAK-UNK-c749d764-23
0.255
RAL-THA-9041a04d-6
0.254
THO-SYG-f9b2970d-7
0.252
RAL-THA-3d7a794f-2
0.250
DAR-DIA-6a508060-14
0.248
EMI-TUK-b780fc43-2
0.248
DAR-DIA-5ff57136-13
0.246
KEI-TRE-d5e2018a-19
0.246
MAK-UNK-8fdbca50-27
0.245
MAK-UNK-8fdbca50-28
0.245
ALP-POS-6495d03e-4
0.244
VLA-UNK-5c5a631c-2
0.242
JOR-UNI-2fc98d0b-15
0.242
LON-WEI-0a73fcb8-2
0.242
MAK-UNK-8fdbca50-31
0.241
MAK-UNK-8fdbca50-14
0.241
KEI-TRE-d5e2018a-76
0.241
ALP-POS-6495d03e-6
0.240
DAR-DIA-6a508060-16
0.240
JOR-UNI-2fc98d0b-17
0.240
RAL-THA-3d7a794f-4
0.239
SIM-SYN-a98e6a07-2
0.239
MAK-UNK-8fdbca50-13
0.238
VLA-UNK-5c5a631c-3
0.237
MAK-UNK-8fdbca50-1
0.236
MAK-UNK-8fdbca50-34
0.236
MIC-SGC-657978c3-7
0.236
JOR-UNI-2fc98d0b-14
0.236
ALP-POS-902f21bb-2
0.236
EDJ-MED-51d3200d-3
0.236
MAT-POS-136e7878-1
0.236
JOR-UNI-2fc98d0b-13
0.236
ERI-UCB-ce40166b-23
0.235
DAR-DIA-5ff57136-16
0.235
JOR-UNI-2fc98d0b-2
0.235
PET-UNK-e8c7a26f-2
0.234
SIM-SYN-a98e6a07-3
0.234
MAT-POS-9db1e783-3
0.234
DAR-DIA-5ff57136-9
0.234
LON-WEI-0a73fcb8-1
0.233
JOR-UNI-2fc98d0b-16
0.233
MAK-UNK-8fdbca50-26
0.233
MAK-UNK-8fdbca50-39
0.233
ADA-UCB-6c2cb422-2
0.233
VLA-UNK-5c5a631c-1
0.232
MAK-UNK-8fdbca50-35
0.231
MAT-POS-e69ad64a-1
0.231
JOH-UNI-21fd6073-3
0.231
KEI-TRE-d5e2018a-47
0.231
JOH-UNI-ededfdb6-7
0.230
DAR-DIA-b4e9dd8d-2
0.230
DAR-DIA-b4e9dd8d-4
0.230
EDJ-MED-28b38b9b-2
0.230
DAR-DIA-b4e9dd8d-5
0.230
JOH-UNI-ededfdb6-1
0.230
JOR-UNI-2fc98d0b-3
0.230
JOR-UNI-2fc98d0b-11
0.230
MAK-UNK-8fdbca50-17
0.229
KEI-TRE-d5e2018a-16
0.229
PET-UNK-158bee2a-11
0.229
KEI-TRE-d5e2018a-39
0.228
VLA-UCB-05e51b3f-4
0.228
VLA-UCB-50c39ae8-1
0.228
SAM-UNK-2684b532-6
0.228
JOH-UNI-a38a7bdd-8
0.228
MAK-UNK-8fdbca50-2
0.228
MIC-UNK-8686cf1d-4
0.228