Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C |
MW: | 363.527 |
Fraction sp3: | 0.68 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 65.46 |
cLogP: | 2.54462 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
ASH-UNK-40b46b30-8
0.539
SAM-UNK-2684b532-8
0.494
SAM-UNK-2684b532-9
0.467
EDJ-MED-3c65e9ce-4
0.458
TRY-UNI-9f475305-1
0.444
MAT-POS-590ac91e-6
0.432
MAT-POS-590ac91e-9
0.427
MAT-POS-590ac91e-25
0.425
SAM-UNK-2684b532-10
0.421
ALP-POS-90c18d1d-1
0.421
PET-SGC-a8a902d9-1
0.418
BEN-DND-6de5dfa0-14
0.416
MAT-POS-590ac91e-15
0.412
BEN-DND-6de5dfa0-15
0.411
TRY-UNI-9f475305-2
0.408
BEN-DND-93268d01-11
0.405
BEN-DND-09b88bf4-5
0.405
BEN-DND-93268d01-9
0.405
MAT-POS-590ac91e-10
0.400
BEN-DND-93268d01-10
0.400
SIM-DEM-2d7ee9fd-1
0.396
BEN-DND-93268d01-8
0.395
EDJ-MED-3c65e9ce-1
0.395
BEN-DND-6de5dfa0-1
0.393
BEN-DND-6de5dfa0-4
0.393
BEN-DND-03406596-7
0.393
BEN-DND-09b88bf4-4
0.393
BEN-DND-22e6b372-3
0.393
BEN-DND-09b88bf4-2
0.393
MAT-POS-590ac91e-7
0.393
MAK-UNK-6ca90168-26
0.390
MAT-POS-590ac91e-23
0.388
TRY-UNI-714a760b-10
0.388
ALE-HEI-f28a35b5-6
0.388
EDG-MED-0da5ad92-4
0.388
BEN-DND-22e6b372-4
0.386
MAT-POS-590ac91e-24
0.384
BEN-DND-6de5dfa0-3
0.382
EDG-MED-0da5ad92-9
0.382
NAU-LAT-3f5f3993-5
0.382
BEN-DND-09b88bf4-3
0.382
BEN-DND-6de5dfa0-5
0.382
MIH-UNI-6b9ca91a-2
0.381
TRY-UNI-2eddb1ff-2
0.379
EDG-MED-0da5ad92-8
0.379
ALE-HEI-f28a35b5-12
0.378
NIR-THE-b7e8e081-1
0.378
ASH-SAT-43770c7d-9
0.375
SIM-DEM-163f01e0-1
0.375
BEN-DND-6de5dfa0-7
0.374
BEN-DND-09b88bf4-6
0.374
NIR-THE-b7e8e081-2
0.374
BEN-DND-6de5dfa0-16
0.374
ALE-HEI-f28a35b5-3
0.372
DAR-DIA-0cde14eb-68
0.370
BEN-DND-22e6b372-2
0.370
EDJ-MED-c9f55a56-1
0.368
SAD-SAT-7d5528d9-1
0.367
BEN-DND-6de5dfa0-13
0.367
BEN-DND-93268d01-12
0.367
MAT-POS-044491d2-1
0.366
BEN-DND-6de5dfa0-6
0.366
BEN-DND-09b88bf4-8
0.366
BEN-DND-6de5dfa0-8
0.365
DAR-DIA-0cde14eb-61
0.362
DAR-DIA-0cde14eb-64
0.362
BEN-DND-22e6b372-1
0.362
ALP-POS-95b75b4d-4
0.362
MAT-POS-590ac91e-11
0.361
ALE-HEI-f28a35b5-7
0.360
TRY-UNI-714a760b-11
0.360
NAU-LAT-3f5f3993-2
0.360
MAK-UNK-6ca90168-27
0.359
DAR-DIA-0cde14eb-62
0.358
DAR-DIA-0cde14eb-63
0.358
SAD-SAT-7d5528d9-7
0.356
CHR-SOS-e960e883-6
0.356
MIH-UNI-6b9ca91a-1
0.356
GAB-REV-70cc3ca5-21
0.356
DAR-DIA-0cde14eb-65
0.355
DAR-DIA-0cde14eb-3
0.354
BEN-DND-6de5dfa0-9
0.354
ALE-HEI-f28a35b5-17
0.353
JAN-GHE-83b26c96-11
0.353
TRY-UNI-714a760b-5
0.353
SCO-VAN-260d9628-1
0.353
MAT-POS-590ac91e-26
0.352
DAR-DIA-0cde14eb-66
0.351
DAR-DIA-0cde14eb-67
0.351
BEN-DND-6de5dfa0-2
0.351
BEN-DND-09b88bf4-1
0.351
PET-SGC-a3e47117-1
0.350
CHR-SOS-e960e883-5
0.350
DAR-DIA-23e5a6a0-29
0.350
SEB-EST-28768d06-1
0.350
PET-SGC-6e7c5dc0-1
0.349
ANN-UNI-98d2bf15-1
0.348
JOH-UNI-abfda500-6
0.348
DAR-DIA-0cde14eb-1
0.347
DAR-DIA-0cde14eb-74
0.347