Molecular Properties | |
SMILES: | CC1(COCCN(C(=O)C2CCSc3ccc(Cl)cc32)c2cccnc2)CC1(F)F |
MW: | 452.11 |
Fraction sp3: | 0.45 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 7 |
TPSA: | 42.43 |
cLogP: | 5.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Aliphatic long chain
Long aliphatic chain
JAG-UCB-a3ef7265-20
MAK-UNK-d508046f-18
0.711
MAK-UNK-d508046f-17
0.691
MAK-UNK-d508046f-8
0.670
MAK-UNK-d508046f-16
0.657
MAK-UNK-d508046f-6
0.653
MAK-UNK-d508046f-11
0.650
MAK-UNK-d508046f-13
0.650
MAK-UNK-d508046f-14
0.640
MAK-UNK-d508046f-7
0.631
MAK-UNK-d508046f-19
0.627
MAK-UNK-d508046f-15
0.625
MAK-UNK-d508046f-3
0.624
MAK-UNK-d508046f-5
0.596
MAK-UNK-d508046f-10
0.596
MAK-UNK-d508046f-12
0.593
MAK-UNK-d508046f-2
0.591
MAK-UNK-d508046f-20
0.591
MAK-UNK-d508046f-4
0.574
MAK-UNK-d508046f-1
0.569
MAT-POS-78e1d523-1
0.328
JAN-GHE-83b26c96-16
0.302
MAK-UNK-8fdbca50-30
0.271
THO-SYG-f9b2970d-3
0.265
JUL-TUD-06b2044f-90
0.264
JOR-UNI-2fc98d0b-8
0.263
SIM-SYN-a98e6a07-3
0.260
THO-SYG-f9b2970d-8
0.260
JOR-UNI-2fc98d0b-12
0.258
SEA-TRI-8ad086cf-1
0.254
BAR-COM-ebf5acce-9
0.252
THO-SYG-f9b2970d-7
0.248
THO-SYG-f9b2970d-4
0.248
MAT-POS-a54ce14d-1
0.246
RAL-THA-9041a04d-4
0.246
SIM-SYN-a98e6a07-2
0.246
MAK-UNK-8fdbca50-16
0.245
KEI-TRE-d5e2018a-39
0.244
EMI-TUK-b780fc43-2
0.243
PET-UNK-e8c7a26f-2
0.241
LON-WEI-0a73fcb8-1
0.240
MAK-UNK-8fdbca50-14
0.238
MAK-UNK-8fdbca50-31
0.238
MAR-TRE-4b834d9a-79
0.238
JOR-UNI-2fc98d0b-15
0.238
DAR-DIA-6a508060-16
0.236
RAL-THA-3d7a794f-3
0.236
JOR-UNI-2fc98d0b-17
0.236
JOH-UNI-ededfdb6-7
0.236
JAN-GHE-299e5c7e-4
0.234
MIC-SGC-657978c3-6
0.234
JOH-UNI-a38a7bdd-8
0.234
JOH-UNI-ededfdb6-6
0.234
DAR-DIA-6a508060-14
0.233
DAR-DIA-5ff57136-13
0.233
MIC-UNK-8686cf1d-4
0.233
MAK-UNK-8fdbca50-27
0.233
MAK-UNK-8fdbca50-28
0.233
MIC-SGC-657978c3-7
0.232
MAT-POS-136e7878-1
0.232
JOR-UNI-2fc98d0b-14
0.232
JOR-UNI-2fc98d0b-13
0.232
JOH-UNI-a38a7bdd-9
0.231
JOR-UNI-2fc98d0b-2
0.231
RAL-THA-9041a04d-6
0.230
KEI-TRE-d5e2018a-31
0.230
WIL-UNI-5578df48-38
0.230
JOR-UNI-2fc98d0b-16
0.230
ADA-UCB-6c2cb422-2
0.229
BEN-BAS-edf2ae6d-1
0.229
LON-WEI-0a73fcb8-2
0.228
JOH-UNI-21fd6073-3
0.227
KEI-TRE-d5e2018a-76
0.227
MAK-UNK-8fdbca50-13
0.227
BRU-THA-92256091-56
0.227
EDJ-MED-28b38b9b-2
0.226
LUO-POS-e1dab717-18
0.226
MIC-SGC-657978c3-5
0.226
JOR-UNI-2fc98d0b-3
0.226
JOR-UNI-2fc98d0b-11
0.226
BEN-DND-d1eb1f41-2
0.226
MAK-UNK-8fdbca50-1
0.225
RAL-THA-3d7a794f-4
0.225
BAR-COM-ebf5acce-1
0.225
KEI-TRE-d5e2018a-16
0.225
KEI-TRE-d5e2018a-54
0.225
PET-UNK-158bee2a-11
0.225
ALP-POS-1245c3fa-2
0.225
IND-SYN-6c8299e8-10
0.224
MIC-UNK-8686cf1d-3
0.224
JAN-GHE-f4ca5a00-11
0.223
DAV-CRI-1c77f7a9-4
0.223
MAK-UNK-919546f0-3
0.223
MAK-UNK-f481d203-5
0.223
MAK-UNK-f481d203-6
0.223
DAR-DIA-bd041b9b-14
0.223
MIC-UNK-8686cf1d-8
0.223
ALP-POS-902f21bb-2
0.222
JOH-UNI-ea72002d-7
0.222
EDJ-MED-51d3200d-3
0.222
BEN-DND-f06bfa8e-7
0.222