Molecular Properties | |
SMILES: | O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1 |
MW: | 401.532 |
Fraction sp3: | 0.43 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 88.16 |
cLogP: | 3.1311 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
MAK-UNK-b2c98f02-8
0.714
MAK-UNK-b2c98f02-7
0.628
FRA-FAC-9ed5a63a-2
0.539
MED-UNK-e6e8ef8a-2
0.539
MAK-UNK-b2c98f02-6
0.534
MED-UNK-e6e8ef8a-3
0.519
FRA-FAC-9ed5a63a-1
0.494
ALE-HEI-f28a35b5-9
0.494
AAR-POS-d2a4d1df-13
0.494
MAK-UNK-b2c98f02-5
0.484
MAK-UNK-b2c98f02-3
0.473
MAK-UNK-b2c98f02-4
0.458
SAN-PRS-52b81272-2
0.429
MAK-UNK-b2c98f02-2
0.429
MAK-UNK-b2c98f02-1
0.423
MAR-TRE-04c86cea-97
0.402
MAK-UNK-c749d764-13
0.398
MED-UNK-e6e8ef8a-5
0.398
MAR-TRE-74c6519b-47
0.391
MED-UNK-e6e8ef8a-4
0.384
CHR-SOS-59746812-1
0.382
MAR-TRE-3e4e6814-47
0.379
CHR-SOS-59746812-5
0.378
MAR-TRE-74c6519b-54
0.374
MAK-UNK-ca11b4f7-1
0.373
MAR-TRE-b77b7921-53
0.372
KEI-TRE-d5e2018a-77
0.372
CHR-SOS-f7373dd1-1
0.367
MAR-TRE-67513f76-81
0.365
MAR-TRE-74c6519b-91
0.363
MAR-TRE-b77b7921-97
0.362
MAR-TRE-3e4e6814-49
0.362
AUS-ARG-7cfdce8f-11
0.361
SAD-SAT-cefd50cc-6
0.361
CHR-SOS-f7373dd1-4
0.360
WIL-UNI-5578df48-3
0.360
AAR-POS-d2a4d1df-11
0.359
NAU-LAT-445f63e5-1
0.357
CHA-MCP-85291e1d-2
0.356
CHR-SOS-70e4c98a-8
0.356
JOH-IMS-62aeb97d-5
0.355
MAK-UNK-a7b37c5e-1
0.353
WIL-UNI-5578df48-14
0.352
TAM-UNI-c140e31a-10
0.351
EDG-MED-0da5ad92-2
0.349
DAR-DIA-842b4336-11
0.349
CHR-SOS-70e4c98a-6
0.348
MAR-TRE-d0525fbf-91
0.348
NAU-LAT-445f63e5-6
0.347
MAR-TRE-3e4e6814-59
0.347
ALE-HEI-f28a35b5-14
0.346
MAR-TRE-4b834d9a-74
0.345
MAK-UNK-a7b37c5e-2
0.345
CHA-MCP-85291e1d-4
0.344
MAR-TRE-f6f5f473-36
0.343
THO-SYG-f9b2970d-1
0.343
CHA-MCP-85291e1d-1
0.340
MAR-TRE-b77b7921-74
0.340
MAR-TRE-7f7bb9f0-72
0.340
SAD-SAT-24589cd1-4
0.337
CHA-MCP-85291e1d-5
0.337
WIL-UNI-5578df48-17
0.337
ADA-UNI-f8e79267-2
0.337
ASH-UNK-40b46b30-13
0.337
ZAC-WAB-3baddbb3-1
0.337
ZAC-WAB-d55a3c2e-2
0.337
THO-SYG-f9b2970d-2
0.337
THO-SYG-f9b2970d-5
0.336
MAR-TRE-b77b7921-71
0.333
MAR-TRE-b77b7921-80
0.333
PET-SGC-d0156db4-2
0.333
SAD-SAT-135344c3-3
0.333
MAR-TRE-9c797165-48
0.333
THO-SYG-f9b2970d-6
0.333
CHR-SOS-70e4c98a-3
0.333
MAK-UNK-a7b37c5e-4
0.333
MAD-FNM-74857450-1
0.333
CHR-SOS-f7373dd1-2
0.333
MAR-TRE-2fd8122f-72
0.333
MAR-TRE-7f7bb9f0-82
0.333
FRA-FAC-9ed5a63a-3
0.333
BEN-DND-362d364a-10
0.330
ADA-UNI-f8e79267-3
0.330
MAR-TRE-3e4e6814-67
0.330
MAR-TRE-b77b7921-91
0.330
MAR-TRE-3e4e6814-62
0.330
MAR-TRE-9c797165-94
0.330
CHR-SOS-59746812-2
0.330
MAK-UNK-a7b37c5e-5
0.329
ERI-UCB-ce40166b-23
0.327
MAR-TRE-4b834d9a-16
0.327
KEI-TRE-d5e2018a-7
0.327
CHR-SOS-70e4c98a-1
0.326
MAR-TRE-2fd8122f-98
0.326
WIL-UNI-5578df48-26
0.326
CHR-SOS-59746812-6
0.326
MAR-TRE-7f7bb9f0-49
0.326
CHR-SOS-f7373dd1-5
0.326
DAR-DIA-842b4336-10
0.326
SAD-SAT-135344c3-1
0.324