Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O |
MW: | 329.403 |
Fraction sp3: | 0.42 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 96.44 |
cLogP: | 0.23212 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
beta-keto/anhydride
Thiazolidinone
MAT-POS-590ac91e-19
0.427
MAT-POS-590ac91e-8
0.423
ERI-UCB-5b47150d-6
0.421
MAT-POS-590ac91e-12
0.416
MAK-UNK-372b0df5-3
0.412
ERI-UCB-5b47150d-4
0.411
MAT-POS-590ac91e-26
0.410
MAT-POS-590ac91e-18
0.408
ALE-HEI-f28a35b5-12
0.405
MAT-POS-590ac91e-21
0.405
SIM-DEM-4fb93ec7-1
0.398
MAT-POS-590ac91e-22
0.397
DAR-DIA-6a508060-12
0.397
AAR-POS-d2a4d1df-3
0.394
MAK-UNK-6435e6c2-8
0.394
BEN-DND-22e6b372-2
0.393
MAT-POS-590ac91e-10
0.392
NAU-LAT-3f5f3993-5
0.390
BEN-DND-09b88bf4-3
0.390
MAT-POS-590ac91e-28
0.390
BEN-DND-6de5dfa0-3
0.390
ALE-HEI-f28a35b5-13
0.387
MAK-UNK-6ca90168-27
0.386
BEN-DND-22e6b372-3
0.386
ASH-SAT-43770c7d-9
0.384
MAK-UNK-6ca90168-26
0.380
BEN-DND-22e6b372-4
0.378
MAK-UNK-372b0df5-2
0.375
BEN-DND-93268d01-10
0.375
MAT-POS-590ac91e-24
0.375
PET-SGC-6e7c5dc0-1
0.372
MAT-POS-590ac91e-6
0.372
MAT-POS-590ac91e-15
0.370
MAT-POS-590ac91e-17
0.370
NAU-LAT-3f5f3993-10
0.370
MAT-POS-590ac91e-25
0.369
SIM-DEM-f31d0e65-1
0.368
IND-SYN-2c708b29-2
0.368
MAT-POS-590ac91e-5
0.367
MAT-POS-590ac91e-9
0.367
MAT-POS-590ac91e-7
0.367
EDJ-MED-3c65e9ce-4
0.366
BEN-DND-93268d01-13
0.366
BEN-DND-93268d01-5
0.366
ASH-UNK-40b46b30-11
0.364
ALE-HEI-f28a35b5-3
0.362
TRY-UNI-714a760b-10
0.362
ALE-HEI-f28a35b5-6
0.362
MAT-POS-590ac91e-23
0.362
MIH-UNI-6b9ca91a-1
0.362
EDG-MED-0da5ad92-4
0.362
BEN-DND-09b88bf4-5
0.362
BEN-DND-93268d01-9
0.362
BEN-DND-93268d01-11
0.362
SAD-SAT-7d5528d9-7
0.362
BEN-DND-93268d01-4
0.361
ALE-HEI-f28a35b5-17
0.359
SCO-VAN-260d9628-1
0.359
MAT-POS-590ac91e-4
0.358
MIH-UNI-6b9ca91a-3
0.358
GAB-REV-70cc3ca5-13
0.357
BEN-DND-6de5dfa0-5
0.357
GAB-REV-70cc3ca5-3
0.356
BEN-DND-6de5dfa0-15
0.356
BEN-DND-6de5dfa0-12
0.355
MAT-POS-590ac91e-3
0.354
BEN-DND-93268d01-8
0.354
TRY-UNI-714a760b-16
0.354
ALE-HEI-f28a35b5-11
0.354
ANN-UNI-98d2bf15-1
0.354
EDJ-MED-3c65e9ce-1
0.354
JOH-UNI-abfda500-6
0.354
SIM-DEM-163f01e0-1
0.354
BEN-DND-03406596-7
0.353
BEN-DND-09b88bf4-4
0.353
BEN-DND-6de5dfa0-4
0.353
BEN-DND-6de5dfa0-1
0.353
BEN-DND-09b88bf4-2
0.353
BEN-DND-22e6b372-1
0.352
MAT-POS-590ac91e-11
0.351
MAT-POS-590ac91e-13
0.351
ALE-HEI-f28a35b5-2
0.350
ALE-HEI-f28a35b5-7
0.350
TRY-UNI-714a760b-11
0.350
GAB-REV-70cc3ca5-20
0.349
NAU-LAT-3f5f3993-2
0.349
ALP-POS-95b75b4d-2
0.349
MAR-TRE-67513f76-68
0.349
BEN-DND-6de5dfa0-7
0.349
BEN-DND-09b88bf4-6
0.349
DAN-RED-da448e80-17
0.348
DAR-DIA-0cde14eb-70
0.348
PET-SGC-d0fd10df-1
0.347
MAT-POS-590ac91e-2
0.347
ERI-UCB-5b47150d-1
0.347
MAT-POS-590ac91e-1
0.347
MAT-POS-5d20d11c-1
0.346
MAT-POS-590ac91e-16
0.346
MAT-POS-590ac91e-14
0.345
BEN-DND-6de5dfa0-14
0.345