Molecular Properties | |
SMILES: | CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)nc1 |
MW: | 402.15 |
Fraction sp3: | 0.17 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 49.33 |
cLogP: | 4.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-1901c25b-1
PET-UNK-55f647aa-2
0.753
MAT-POS-6c284e65-1
0.708
PET-UNK-1901c25b-1
0.706
ALP-POS-7c6e02c7-3
0.677
NAU-LAT-a5c7d7cb-4
0.609
ALP-POS-c3a96089-2
0.553
MAK-UNK-b7886382-2
0.549
ALP-POS-c3a96089-3
0.529
ALP-POS-75715966-2
0.510
ALP-POS-7c6e02c7-2
0.500
ALP-POS-7c6e02c7-1
0.500
ALP-POS-c3a96089-1
0.500
MAK-UNK-b7886382-4
0.495
MAK-UNK-b7886382-3
0.489
MAK-UNK-b7886382-1
0.485
NIR-WEI-75ed5c39-1
0.465
ALP-POS-25b4df59-2
0.455
MAT-POS-6c284e65-2
0.449
ALP-POS-c3a96089-4
0.449
ALP-POS-b3306dea-1
0.442
ALP-POS-25b4df59-1
0.440
MIC-UNK-d36ab305-6
0.426
ALP-POS-64a710fa-2
0.420
MAK-UNK-b7886382-5
0.417
MAT-POS-173a45da-1
0.383
ALP-POS-64a710fa-1
0.380
DAR-DIA-6a49afbe-4
0.380
NAU-LAT-a5c7d7cb-5
0.379
PET-UNK-55f647aa-3
0.378
DAR-DIA-6a49afbe-5
0.372
MIC-UNK-d36ab305-3
0.370
MIC-UNK-a28eba03-2
0.366
DAR-DIA-6a49afbe-1
0.361
MIC-UNK-a28eba03-4
0.358
RAL-THA-4a5dabff-2
0.358
DAR-DIA-6a49afbe-2
0.353
DAR-DIA-6a49afbe-3
0.351
DAR-DIA-6a49afbe-9
0.351
DAR-DIA-23aa0b97-20
0.348
MIC-UNK-a28eba03-3
0.343
DAR-DIA-6a49afbe-6
0.339
NAU-LAT-2fed8305-8
0.337
DAR-DIA-6a49afbe-12
0.336
RUT-UNI-630c5802-4
0.336
UNK-UNK-2ede4078-44
0.333
PET-UNK-8922bd3c-1
0.330
MIC-UNK-a28eba03-1
0.327
DAR-DIA-6a49afbe-7
0.324
DAR-DIA-6a49afbe-8
0.324
JUL-TUD-06b2044f-53
0.322
ALP-POS-8ed8d9ec-7
0.321
PET-UNK-7374c256-1
0.321
DAR-DIA-23aa0b97-19
0.320
ALP-POS-75715966-1
0.310
ERI-UCB-ce40166b-4
0.309
ALP-POS-d2866bdf-1
0.309
NAU-LAT-a5c7d7cb-8
0.308
MAT-POS-6344a35d-1
0.308
PET-UNK-b75fdf9f-3
0.308
RUT-UNI-630c5802-2
0.307
ALF-EVA-a24cc7ce-7
0.307
JOH-UNI-ea1df7a8-1
0.306
JOH-UNI-6e27fddc-9
0.306
DAR-DIA-6a508060-1
0.304
RUT-UNI-630c5802-3
0.302
ERI-UCB-ce40166b-8
0.301
MIC-UNK-460e637d-1
0.301
ALP-UNI-44c99a80-1
0.301
ALP-UNI-44c99a80-4
0.298
UNK-UNK-2ede4078-90
0.298
MAT-POS-bb423b95-7
0.298
ERI-UCB-ce40166b-7
0.297
ERI-UCB-ce40166b-3
0.296
JOH-UNI-6e27fddc-8
0.295
JOH-UNI-a38a7bdd-2
0.294
JUL-TUD-06b2044f-52
0.292
RAL-THA-d07c7800-6
0.291
ERI-UCB-ce40166b-12
0.291
MIC-UNK-460e637d-3
0.291
MIC-UNK-d36ab305-4
0.289
ERI-UCB-ce40166b-1
0.289
ALP-POS-c0c213c9-5
0.288
ALP-POS-8ed8d9ec-12
0.287
ERI-UCB-ce40166b-11
0.287
ERI-UCB-ce40166b-9
0.286
LON-WEI-9739a092-8
0.286
JUL-TUD-06b2044f-69
0.286
DAR-DIA-6a49afbe-10
0.284
ALP-POS-c0c213c9-6
0.284
MIC-UNK-460e637d-2
0.282
PET-UNK-12d8d43f-2
0.282
RAL-THA-4a5dabff-8
0.281
RAL-THA-d07c7800-5
0.281
ALP-POS-bad7201a-9
0.281
ALP-POS-c59291d4-4
0.281
VLA-UCB-05e51b3f-17
0.280
PET-UNK-12d8d43f-1
0.280
VLA-UCB-05e51b3f-15
0.280
PET-UNK-6c2be958-1
0.280
ERI-UCB-ce40166b-2
0.280