Molecular Properties | |
SMILES: | CCCC(OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1)C1CCC1 |
MW: | 458.18 |
Fraction sp3: | 0.52 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 9 |
TPSA: | 42.43 |
cLogP: | 6.33 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
JAG-UCB-a3ef7265-20
MAK-UNK-d508046f-17
0.778
MAK-UNK-d508046f-6
0.768
MAK-UNK-d508046f-16
0.719
MAK-UNK-d508046f-7
0.707
MAK-UNK-d508046f-5
0.667
MAK-UNK-d508046f-2
0.660
MAK-UNK-d508046f-18
0.653
MAK-UNK-d508046f-20
0.645
MAK-UNK-d508046f-11
0.644
MAK-UNK-d508046f-4
0.640
MAK-UNK-d508046f-19
0.637
MAK-UNK-d508046f-14
0.634
MAK-UNK-d508046f-13
0.627
MAK-UNK-d508046f-9
0.625
MAK-UNK-d508046f-1
0.619
MAK-UNK-d508046f-8
0.615
MAK-UNK-d508046f-10
0.606
MAK-UNK-d508046f-3
0.589
MAK-UNK-d508046f-12
0.588
MAT-POS-78e1d523-1
0.325
JAN-GHE-83b26c96-16
0.324
THO-SYG-f9b2970d-8
0.279
THO-SYG-f9b2970d-3
0.274
THO-SYG-f9b2970d-4
0.267
SIM-SYN-a98e6a07-2
0.265
SEA-TRI-8ad086cf-1
0.262
JOR-UNI-2fc98d0b-8
0.261
JOR-UNI-2fc98d0b-12
0.256
EMI-TUK-b780fc43-2
0.252
MAK-UNK-8fdbca50-30
0.252
JOR-UNI-2fc98d0b-13
0.250
SIM-SYN-a98e6a07-3
0.248
JOR-UNI-2fc98d0b-15
0.246
THO-SYG-f9b2970d-7
0.246
ADA-UNI-f8e79267-10
0.246
JOH-UNI-21fd6073-3
0.244
MAT-POS-a54ce14d-1
0.244
RAL-THA-9041a04d-4
0.244
JOR-UNI-2fc98d0b-17
0.244
RAL-THA-3d7a794f-3
0.244
KEI-TRE-d5e2018a-16
0.244
JUL-TUD-06b2044f-90
0.242
KEI-TRE-d5e2018a-39
0.242
DAR-DIA-6a508060-14
0.242
JAN-GHE-f4ca5a00-11
0.242
JOR-UNI-2fc98d0b-14
0.240
MIC-UNK-8686cf1d-4
0.240
JOR-UNI-2fc98d0b-2
0.239
DAR-DIA-bd041b9b-31
0.239
ADA-UNI-f8e79267-7
0.238
JOR-UNI-2fc98d0b-16
0.238
MAR-TRE-4b834d9a-79
0.236
VLA-UNK-5c5a631c-1
0.236
KEI-TRE-d5e2018a-76
0.235
MAK-UNK-8fdbca50-16
0.235
MAT-POS-e69ad64a-1
0.235
JAN-GHE-76def03c-1
0.235
DAR-DIA-6a508060-16
0.234
JOR-UNI-2fc98d0b-3
0.234
JOR-UNI-2fc98d0b-11
0.234
RAL-THA-3d7a794f-2
0.234
KEI-TRE-d5e2018a-54
0.233
MAK-UNK-8fdbca50-13
0.233
MAR-TRE-04c86cea-17
0.233
RYA-UNI-f4a878f6-1
0.233
ALP-POS-1245c3fa-2
0.232
MAK-UNK-8fdbca50-1
0.232
VLA-UNK-4b5c0188-1
0.231
DAR-DIA-5ff57136-13
0.231
MIC-UNK-8686cf1d-3
0.231
DAR-DIA-bd041b9b-14
0.230
MIC-SGC-657978c3-7
0.230
MIC-UNK-8686cf1d-8
0.230
MIC-UNK-8686cf1d-9
0.230
ADA-UNI-f8e79267-8
0.230
ERI-UCB-ce40166b-23
0.230
MAR-TRE-2fd8122f-30
0.230
JAN-GHE-76def03c-3
0.229
ADA-UNI-f8e79267-11
0.229
KEI-TRE-d5e2018a-19
0.229
PET-UNK-e8c7a26f-2
0.228
KEI-TRE-d5e2018a-31
0.228
VLA-UNK-5c5a631c-2
0.228
LON-WEI-0a73fcb8-1
0.228
SAD-SAT-29425be4-27
0.228
WIL-UNI-5578df48-8
0.227
RYA-UNI-c3f66fb2-1
0.227
DAR-DIA-bd041b9b-30
0.227
DAR-DIA-bd041b9b-13
0.227
ADA-UCB-6c2cb422-2
0.227
BEN-BAS-edf2ae6d-1
0.227
LON-WEI-0a73fcb8-2
0.226
JOH-UNI-ededfdb6-7
0.225
DAR-DIA-bd041b9b-22
0.225
MAT-POS-4223bc15-31
0.225
BRU-THA-92256091-56
0.225
ZAC-WAB-3baddbb3-1
0.225
ZAC-WAB-d55a3c2e-2
0.225
KEI-TRE-d5e2018a-47
0.225
KEI-TRE-d5e2018a-33
0.225