Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O |
MW: | 374.426 |
Fraction sp3: | 0.25 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 136.87 |
cLogP: | 1.3924 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Hetero_hetero
SIM-DEM-f31d0e65-1
0.537
TRY-UNI-1fd04853-2
0.530
CHR-SOS-363cfb78-2
0.494
TRY-UNI-714a760b-24
0.452
SAD-SAT-cefd50cc-10
0.438
PET-SGC-175e168c-1
0.418
TRY-UNI-1fd04853-1
0.418
NAU-LAT-3f5f3993-10
0.415
WAR-XCH-6eb0722e-1
0.411
CHR-SOS-363cfb78-6
0.406
ALE-HEI-f28a35b5-13
0.405
ASH-SAT-43770c7d-9
0.403
DRE-WAB-eb790b7a-1
0.400
PED-UNI-5b7f1100-1
0.400
DAN-RED-da448e80-1
0.400
PED-UNI-8d53fd73-1
0.400
TRY-UNI-2eddb1ff-1
0.398
ASH-UNK-40b46b30-11
0.396
DAN-RED-da448e80-5
0.391
DAN-RED-da448e80-9
0.391
NAU-LAT-0543f7f2-4
0.388
ALE-HEI-f28a35b5-11
0.388
ALE-HEI-f28a35b5-2
0.386
TRY-UNI-714a760b-22
0.385
CHR-SOS-363cfb78-8
0.384
DAN-RED-da448e80-13
0.383
CHR-SOS-363cfb78-7
0.383
ALE-HEI-f28a35b5-1
0.383
TRY-UNI-714a760b-4
0.383
DAN-RED-da448e80-17
0.380
TRY-UNI-714a760b-20
0.378
CHR-SOS-1f323c23-11
0.378
DAR-DIA-0cde14eb-9
0.376
DAR-DIA-0cde14eb-5
0.374
JAG-UCB-cedd89ab-8
0.372
TRY-UNI-714a760b-12
0.372
CHR-SOS-1f323c23-8
0.370
DAR-DIA-0cde14eb-7
0.370
NAU-LAT-0543f7f2-2
0.366
WAR-XCH-6eb0722e-3
0.366
CHR-SOS-1f323c23-5
0.366
DAR-DIA-0cde14eb-69
0.366
MAK-UNK-6ca90168-26
0.364
CHR-SOS-1f323c23-2
0.359
WIL-WAB-6ef46ddb-1
0.358
PET-SGC-d5b502b1-1
0.358
RAL-THA-6b94ceba-12
0.358
GAB-REV-70cc3ca5-19
0.358
THO-SYG-cc9e9a11-4
0.356
AAR-POS-d2a4d1df-3
0.356
MAK-UNK-6435e6c2-8
0.356
DAR-DIA-0cde14eb-8
0.355
CHR-SOS-6c45c019-12
0.355
DAR-DIA-0cde14eb-6
0.355
CHR-SOS-6c45c019-6
0.354
TRY-UNI-714a760b-11
0.353
ALE-HEI-f28a35b5-7
0.353
IND-SYN-2c708b29-2
0.351
MAT-POS-590ac91e-14
0.348
DAR-DIA-0cde14eb-65
0.348
CHR-SOS-6c45c019-9
0.347
BEN-DND-93268d01-3
0.345
MAT-POS-590ac91e-26
0.345
BEN-DND-09b88bf4-3
0.344
BEN-DND-6de5dfa0-3
0.344
NAU-LAT-3f5f3993-5
0.344
GAB-REV-70cc3ca5-3
0.344
PET-SGC-6e7c5dc0-1
0.341
MAT-POS-590ac91e-15
0.341
THO-SYG-cc9e9a11-3
0.340
MAT-POS-590ac91e-11
0.337
PET-SGC-90aed325-1
0.337
BEN-DND-362d364a-6
0.337
MAT-POS-590ac91e-5
0.337
NAU-LAT-3f5f3993-2
0.337
EDG-MED-0da5ad92-5
0.337
SAM-UNK-2684b532-8
0.337
MAK-UNK-372b0df5-3
0.333
BEN-DND-93268d01-4
0.333
MAK-UNK-6ca90168-27
0.333
MAT-POS-590ac91e-1
0.333
TRY-UNI-2eddb1ff-6
0.333
RAL-THA-901e9a10-3
0.333
TRY-UNI-bbd40bb4-6
0.333
BEN-DND-22e6b372-2
0.333
ERI-UCB-5b47150d-1
0.333
MAT-POS-590ac91e-2
0.333
WAR-XCH-6eb0722e-5
0.333
CHR-SOS-6c45c019-3
0.333
MAT-POS-590ac91e-27
0.333
DAR-DIA-0cde14eb-68
0.333
MAT-POS-5d20d11c-1
0.333
MAT-POS-590ac91e-16
0.333
SIM-DEM-163f01e0-1
0.330
WIL-MOD-03b86a88-5
0.330
EDJ-MED-e58735b6-3
0.330
DAR-DIA-0cde14eb-67
0.330
DAR-DIA-0cde14eb-66
0.330
BEN-DND-6de5dfa0-5
0.330
EDG-MED-0da5ad92-9
0.330