Molecular Properties | |
SMILES: | O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)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-b2c98f02-9
0.714
MAK-UNK-b2c98f02-7
0.587
MAK-UNK-b2c98f02-6
0.500
ALE-HEI-f28a35b5-9
0.458
FRA-FAC-9ed5a63a-1
0.458
AAR-POS-d2a4d1df-13
0.458
MAK-UNK-b2c98f02-5
0.455
MED-UNK-e6e8ef8a-2
0.447
FRA-FAC-9ed5a63a-2
0.447
MAK-UNK-b2c98f02-3
0.444
MAK-UNK-b2c98f02-4
0.431
MED-UNK-e6e8ef8a-3
0.430
MAK-UNK-b2c98f02-2
0.404
MAK-UNK-b2c98f02-1
0.398
SAN-PRS-52b81272-2
0.398
MAR-TRE-04c86cea-97
0.391
MED-UNK-e6e8ef8a-5
0.386
MED-UNK-e6e8ef8a-4
0.374
CHR-SOS-59746812-1
0.372
CHR-SOS-59746812-5
0.368
MAR-TRE-b77b7921-97
0.367
MAR-TRE-b77b7921-53
0.364
KEI-TRE-d5e2018a-77
0.364
CHR-SOS-f7373dd1-1
0.358
MAK-UNK-c749d764-13
0.358
MAR-TRE-3e4e6814-47
0.356
MAR-TRE-b77b7921-80
0.354
CHR-SOS-f7373dd1-4
0.351
WIL-UNI-5578df48-3
0.351
MAR-TRE-74c6519b-47
0.351
MAR-TRE-74c6519b-54
0.351
CHR-SOS-70e4c98a-8
0.347
MAK-UNK-ca11b4f7-1
0.346
MAR-TRE-74c6519b-91
0.340
MAR-TRE-3e4e6814-49
0.340
PET-SGC-d0156db4-2
0.340
MAR-TRE-3e4e6814-59
0.340
SAD-SAT-cefd50cc-6
0.340
MAR-TRE-67513f76-81
0.338
ALE-HEI-f28a35b5-14
0.337
AUS-ARG-7cfdce8f-11
0.337
BEN-DND-362d364a-10
0.336
MAR-TRE-74c6519b-81
0.333
MAR-TRE-7f7bb9f0-72
0.333
AAR-POS-d2a4d1df-11
0.333
NAU-LAT-445f63e5-1
0.333
CHA-MCP-85291e1d-2
0.333
WIL-UNI-5578df48-17
0.330
TAM-UNI-c140e31a-10
0.330
WIL-UNI-5578df48-14
0.330
CHA-MCP-85291e1d-5
0.330
MAK-UNK-a7b37c5e-1
0.330
JOH-IMS-62aeb97d-5
0.329
MAR-TRE-4b834d9a-74
0.328
MAD-FNM-74857450-1
0.327
MAR-TRE-9c797165-48
0.327
CHR-SOS-70e4c98a-3
0.327
NAU-LAT-64f4b287-10
0.327
CHR-SOS-f7373dd1-2
0.326
CHR-SOS-70e4c98a-6
0.326
EDG-MED-0da5ad92-2
0.326
MAK-UNK-a7b37c5e-4
0.326
MAR-TRE-4b834d9a-79
0.324
THO-SYG-f9b2970d-1
0.324
ADA-UNI-f8e79267-3
0.324
CHA-MCP-85291e1d-4
0.323
MAR-TRE-b77b7921-91
0.323
MAR-TRE-3e4e6814-62
0.323
CHR-SOS-59746812-2
0.323
MAK-UNK-a7b37c5e-2
0.323
WIL-UNI-5578df48-2
0.322
ERI-UCB-ce40166b-23
0.321
KEI-TRE-d5e2018a-7
0.320
MAR-TRE-4b834d9a-16
0.320
BAR-COM-5694a99d-1
0.320
MAR-TRE-04c86cea-46
0.320
CHA-MCP-85291e1d-1
0.320
MAR-TRE-b77b7921-74
0.320
CHR-SOS-70e4c98a-1
0.320
CHR-SOS-59746812-6
0.320
CHR-SOS-f7373dd1-5
0.319
MAR-TRE-7f7bb9f0-74
0.319
THO-SYG-f9b2970d-5
0.319
THO-SYG-f9b2970d-2
0.317
MAR-TRE-7f7bb9f0-97
0.317
ASH-UNK-40b46b30-13
0.317
ADA-UNI-f8e79267-2
0.317
MAR-TRE-f6f5f473-84
0.316
MAR-TRE-b77b7921-81
0.316
THO-SYG-f9b2970d-6
0.315
JOH-IMS-62aeb97d-1
0.315
SAD-SAT-24589cd1-4
0.315
SAD-SAT-135344c3-3
0.314
MAR-TRE-b77b7921-71
0.314
MAR-TRE-2fd8122f-72
0.314
MAR-TRE-b77b7921-83
0.314
ASH-UNK-40b46b30-3
0.313
MAR-TRE-d0525fbf-91
0.312
MAR-TRE-2fd8122f-20
0.312
MED-UNK-e6e8ef8a-6
0.312