Molecule Details
| Molecular Properties | |
| SMILES: | Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1 |
| MW: | 335.17 |
| Fraction sp3: | 0.65 |
| HBA: | 5 |
| HBD: | 2 |
| Rotatable Bonds: | 4 |
| TPSA: | 65.46 |
| cLogP: | 1.91 |
| Covalent Warhead: | ✔️ |
| Covalent Fragment: | ✗ |
DOU-UNK-b5326f8f-18
0.539
SAM-UNK-2684b532-8
0.461
SAM-UNK-2684b532-9
0.435
SAM-UNK-2684b532-10
0.435
EDJ-MED-3c65e9ce-4
0.422
TRY-UNI-9f475305-2
0.420
TRY-UNI-9f475305-1
0.414
MAT-POS-590ac91e-29
0.412
ALP-POS-90c18d1d-1
0.404
PET-SGC-a8a902d9-1
0.402
SEB-EST-28768d06-1
0.402
ASH-UNK-40b46b30-11
0.400
MAT-POS-590ac91e-4
0.398
MIH-UNI-6b9ca91a-2
0.394
BEN-DND-6de5dfa0-14
0.382
MAR-TRE-67513f76-79
0.378
BEN-DND-6de5dfa0-15
0.378
SAD-SAT-7d5528d9-4
0.378
MAT-POS-590ac91e-3
0.376
TRY-UNI-714a760b-10
0.369
BEN-DND-09b88bf4-5
0.369
EDG-MED-0da5ad92-4
0.369
BEN-DND-93268d01-9
0.369
MAT-POS-590ac91e-22
0.369
BEN-DND-93268d01-11
0.369
ALE-HEI-f28a35b5-6
0.369
MAT-POS-590ac91e-27
0.368
BEN-DND-22e6b372-4
0.368
SAD-SAT-7d5528d9-7
0.367
JAN-GHE-83b26c96-20
0.367
EDG-MED-0da5ad92-11
0.367
MAT-POS-590ac91e-24
0.365
BEN-DND-93268d01-10
0.365
MAT-POS-590ac91e-6
0.361
AAR-POS-d2a4d1df-3
0.361
MAK-UNK-6435e6c2-8
0.361
MAT-POS-590ac91e-21
0.360
EDJ-MED-3c65e9ce-1
0.360
BEN-DND-93268d01-8
0.360
BEN-DND-6de5dfa0-1
0.360
BEN-DND-09b88bf4-4
0.360
BEN-DND-22e6b372-3
0.360
BEN-DND-03406596-7
0.360
BEN-DND-6de5dfa0-4
0.360
MAT-POS-590ac91e-25
0.360
BEN-DND-09b88bf4-2
0.360
DAR-DIA-0cde14eb-61
0.359
ALE-HEI-f28a35b5-12
0.358
MAT-POS-590ac91e-7
0.357
MAT-POS-590ac91e-5
0.357
MAT-POS-590ac91e-9
0.357
NAU-LAT-3f5f3993-2
0.356
MAK-UNK-6ca90168-27
0.355
DAR-DIA-6a508060-12
0.353
JAN-GHE-83b26c96-12
0.352
DAR-DIA-0cde14eb-65
0.352
MAK-UNK-6ca90168-26
0.351
SCO-VAN-260d9628-1
0.349
ALE-HEI-f28a35b5-17
0.349
MAT-POS-590ac91e-10
0.349
MAT-POS-590ac91e-26
0.349
BEN-DND-6de5dfa0-3
0.348
NAU-LAT-3f5f3993-5
0.348
BEN-DND-09b88bf4-3
0.348
MAT-POS-590ac91e-28
0.348
BEN-DND-6de5dfa0-5
0.348
DAR-DIA-0cde14eb-10
0.347
ERI-UCB-5b47150d-4
0.346
MAT-POS-590ac91e-19
0.345
MAT-POS-590ac91e-18
0.345
BEN-DND-6de5dfa0-10
0.345
MAT-POS-590ac91e-15
0.345
NIR-THE-b7e8e081-1
0.344
DAR-DIA-0cde14eb-1
0.344
DAR-DIA-0cde14eb-64
0.344
NAU-LAT-3f5f3993-1
0.344
MAT-POS-044491d2-2
0.343
ALE-HEI-f28a35b5-13
0.341
ERI-UCB-5b47150d-6
0.341
TRY-UNI-714a760b-11
0.341
ALE-HEI-f28a35b5-7
0.341
BEN-DND-09b88bf4-6
0.341
BEN-DND-6de5dfa0-7
0.341
BEN-DND-6de5dfa0-16
0.341
NIR-THE-b7e8e081-2
0.341
MAR-TRE-67513f76-68
0.341
DAR-DIA-0cde14eb-63
0.340
DAR-DIA-0cde14eb-62
0.340
DAR-DIA-0cde14eb-70
0.340
BAR-COM-0f94fc3d-25
0.340
SAD-SAT-7d5528d9-26
0.340
DAR-DIA-23e5a6a0-21
0.340
ASH-SAT-43770c7d-9
0.338
MAT-POS-590ac91e-23
0.337
MAT-POS-590ac91e-14
0.337
BEN-DND-22e6b372-2
0.337
DAR-DIA-0cde14eb-68
0.337
DAR-DIA-0cde14eb-3
0.337
SAD-SAT-7d5528d9-1
0.337
SIM-DEM-2d7ee9fd-1
0.337