Molecular Properties | |
SMILES: | NC(OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1)C1CC1 |
MW: | 417.13 |
Fraction sp3: | 0.43 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 68.45 |
cLogP: | 4.06 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_acetal
het-C-het not in ring
Long aliphatic chain
JAG-UCB-a3ef7265-20
MAK-UNK-d508046f-17
0.802
MAK-UNK-d508046f-6
0.734
MAK-UNK-d508046f-7
0.726
MAK-UNK-d508046f-15
0.719
MAK-UNK-d508046f-18
0.670
MAK-UNK-d508046f-5
0.667
MAK-UNK-d508046f-14
0.667
MAK-UNK-d508046f-20
0.660
MAK-UNK-d508046f-2
0.660
MAK-UNK-d508046f-13
0.660
MAK-UNK-d508046f-9
0.657
MAK-UNK-d508046f-19
0.653
MAK-UNK-d508046f-8
0.646
MAK-UNK-d508046f-11
0.644
MAK-UNK-d508046f-1
0.633
MAK-UNK-d508046f-4
0.624
MAK-UNK-d508046f-10
0.619
MAK-UNK-d508046f-3
0.602
MAK-UNK-d508046f-12
0.586
MAT-POS-78e1d523-1
0.351
JAN-GHE-83b26c96-16
0.288
JOR-UNI-2fc98d0b-8
0.284
SIM-SYN-a98e6a07-2
0.278
JUL-TUD-06b2044f-90
0.272
JOR-UNI-2fc98d0b-12
0.267
JOR-UNI-2fc98d0b-17
0.265
JOR-UNI-2fc98d0b-2
0.261
JOR-UNI-2fc98d0b-16
0.259
SIM-SYN-a98e6a07-3
0.258
THO-SYG-f9b2970d-8
0.258
MIC-SGC-657978c3-5
0.257
ADA-UNI-f8e79267-10
0.257
LON-WEI-0a73fcb8-2
0.256
MIC-SGC-657978c3-6
0.255
RAL-THA-9041a04d-4
0.254
MAT-POS-a54ce14d-1
0.254
EMI-TUK-b780fc43-2
0.253
THO-SYG-f9b2970d-3
0.252
SEA-TRI-8ad086cf-1
0.252
MAK-UNK-8fdbca50-30
0.252
KEI-TRE-d5e2018a-19
0.250
PET-UNK-e8c7a26f-2
0.250
JOR-UNI-2fc98d0b-13
0.250
ADA-UNI-f8e79267-7
0.248
JOR-UNI-2fc98d0b-15
0.246
THO-SYG-f9b2970d-4
0.246
KEI-TRE-d5e2018a-76
0.246
JOH-UNI-21fd6073-3
0.244
JOR-UNI-2fc98d0b-11
0.244
JOR-UNI-2fc98d0b-3
0.244
KEI-TRE-d5e2018a-16
0.243
KEI-TRE-d5e2018a-39
0.242
PET-UNK-1b92fa34-2
0.242
PET-UNK-1e13ef09-6
0.242
PET-UNK-b1ef24dc-20
0.242
JAN-GHE-f4ca5a00-11
0.241
RAL-THA-5ed3c24e-1
0.241
EDG-MED-fe7487f8-4
0.241
MIC-SGC-657978c3-7
0.241
DAR-DIA-5ff57136-13
0.240
VLA-UNK-4b5c0188-1
0.240
JOR-UNI-2fc98d0b-14
0.240
ALP-POS-902f21bb-2
0.240
JOR-UNI-2fc98d0b-10
0.240
MIC-UNK-8686cf1d-4
0.239
MIC-UNK-8686cf1d-3
0.239
WIL-UNI-5578df48-8
0.238
DAN-PUR-3907f623-3
0.238
PET-UNK-1e13ef09-1
0.238
LON-WEI-0a73fcb8-1
0.237
VLA-UNK-5c5a631c-2
0.237
JOR-UNI-2fc98d0b-9
0.236
PET-UNK-1b92fa34-1
0.236
MAR-TRE-4b834d9a-79
0.236
PET-UNK-1e13ef09-5
0.236
THO-SYG-f9b2970d-7
0.236
VLA-UNK-5c5a631c-1
0.235
PET-UNK-329a9ce9-2
0.235
KEI-TRE-d5e2018a-47
0.235
MAK-UNK-8fdbca50-16
0.234
MAT-POS-e69ad64a-1
0.234
PET-UNK-b1ef24dc-17
0.234
DAR-DIA-6a508060-16
0.234
RAL-THA-3d7a794f-3
0.233
JOR-UNI-2fc98d0b-5
0.233
IND-SYN-6c8299e8-10
0.233
MED-UNK-e6e8ef8a-7
0.233
DAR-DIA-5ff57136-18
0.233
ALP-POS-6495d03e-5
0.231
ALP-POS-1245c3fa-2
0.231
DAR-DIA-6a508060-14
0.231
MED-UNK-40f14d64-1
0.231
PET-UNK-1e13ef09-4
0.231
MAK-UNK-8fdbca50-27
0.231
JOR-UNI-61e7b1d5-9
0.231
MED-UNK-55e26634-1
0.231
EDJ-MED-51d3200d-3
0.230
JOR-UNI-2fc98d0b-6
0.230
MIC-UNK-8686cf1d-8
0.229
MIC-UNK-8686cf1d-9
0.229