Molecular Properties | |
SMILES: | Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1 |
MW: | 301.12 |
Fraction sp3: | 0.38 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 68.01 |
cLogP: | 2.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-SGC-a3e47117-1
0.575
LON-WEI-af038623-4
0.480
SCO-VAN-260d9628-3
0.392
MIH-UNI-6b9ca91a-1
0.380
ASH-UNK-40b46b30-2
0.370
MAT-POS-590ac91e-7
0.367
MAK-UNK-7264f48c-5
0.367
MAK-UNK-902cc841-17
0.367
MAK-UNK-7264f48c-3
0.362
MAK-UNK-6ca90168-26
0.361
MIH-UNI-6b9ca91a-2
0.359
TRY-UNI-714a760b-16
0.354
MAK-UNK-7264f48c-6
0.351
ERI-UCB-5b47150d-6
0.350
LIZ-THE-60ec5b32-1
0.350
MAT-POS-590ac91e-5
0.350
ALE-HEI-f28a35b5-6
0.346
TRY-UNI-714a760b-10
0.346
EDG-MED-0da5ad92-4
0.346
MAK-UNK-372b0df5-3
0.345
ALE-HEI-f28a35b5-17
0.342
SCO-VAN-260d9628-1
0.342
MAT-POS-590ac91e-10
0.341
MAT-POS-590ac91e-24
0.341
MAK-UNK-7264f48c-4
0.340
PET-SGC-a8a902d9-1
0.340
AAR-POS-d2a4d1df-14
0.338
PET-SGC-6e7c5dc0-1
0.338
MAT-POS-590ac91e-18
0.338
MAT-POS-590ac91e-8
0.337
AAR-POS-d2a4d1df-3
0.333
ALE-HEI-f28a35b5-7
0.333
TRY-UNI-714a760b-11
0.333
MAT-POS-590ac91e-13
0.333
MAK-UNK-6435e6c2-8
0.333
MAT-POS-590ac91e-14
0.329
BEN-DND-09b88bf4-5
0.329
MAT-POS-590ac91e-22
0.329
BEN-DND-93268d01-9
0.329
MAT-POS-590ac91e-23
0.329
MED-UNK-28939ac5-1
0.329
MAK-UNK-6ca90168-27
0.329
MAK-UNK-902cc841-15
0.326
MAT-POS-590ac91e-29
0.326
MAT-POS-590ac91e-3
0.321
BEN-DND-6de5dfa0-10
0.321
ANN-UNI-98d2bf15-1
0.321
JOH-UNI-abfda500-6
0.321
MAT-POS-590ac91e-6
0.321
MAT-POS-590ac91e-19
0.321
ERI-UCB-5b47150d-4
0.321
NAU-LAT-3f5f3993-2
0.318
LON-WEI-af038623-5
0.318
EDJ-MED-3c65e9ce-4
0.318
ALE-HEI-f28a35b5-2
0.317
MAT-POS-590ac91e-11
0.316
ALE-HEI-f28a35b5-12
0.316
MIH-UNI-3396182e-10
0.315
ANN-UNI-26382800-7
0.315
DAR-DIA-6a508060-12
0.313
ALE-HEI-f28a35b5-3
0.313
TRY-UNI-bbd40bb4-5
0.313
MAT-POS-590ac91e-2
0.312
ASH-SAT-43770c7d-9
0.312
MAT-POS-590ac91e-1
0.312
ERI-UCB-5b47150d-1
0.312
BEN-DND-6de5dfa0-15
0.311
EDG-MED-0da5ad92-9
0.310
BEN-DND-6de5dfa0-5
0.310
IND-SYN-2c708b29-2
0.310
MAT-POS-590ac91e-4
0.310
LON-WEI-af038623-7
0.310
DAR-DIA-0cde14eb-64
0.308
ALP-POS-95b75b4d-4
0.308
BEN-DND-09b88bf4-2
0.307
BEN-DND-6de5dfa0-1
0.307
BEN-DND-03406596-7
0.307
MAT-POS-590ac91e-25
0.307
BEN-DND-93268d01-8
0.306
MAT-POS-590ac91e-21
0.306
MAT-POS-590ac91e-15
0.306
EDJ-MED-3c65e9ce-1
0.306
ERI-UCB-5b47150d-5
0.305
MIH-UNI-e573136b-13
0.304
BEN-DND-6de5dfa0-7
0.303
NIR-THE-b7e8e081-2
0.303
BEN-DND-6de5dfa0-16
0.303
MAR-TRE-67513f76-68
0.303
BEN-DND-09b88bf4-6
0.303
NIR-THE-99f25457-1
0.302
MAT-POS-590ac91e-9
0.301
BEN-DND-22e6b372-2
0.300
BEN-DND-6de5dfa0-14
0.300
MED-UNK-28939ac5-7
0.300
MAT-POS-590ac91e-27
0.299
ADA-UCB-6c2cb422-2
0.298
GAB-REV-70cc3ca5-15
0.298
MAK-UNK-372b0df5-1
0.298
MAT-POS-590ac91e-12
0.298
BEN-DND-93268d01-11
0.298