Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)CCSCC(NC=O)S(C)(=O)=O |
MW: | 345.446 |
Fraction sp3: | 0.46 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 105.23 |
cLogP: | 0.56852 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
aldehyde
Aliphatic long chain
Filter38_aldehyde
aldehyde
Long aliphatic chain
formate_formide
MAK-UNK-372b0df5-3
0.623
ALE-HEI-f28a35b5-10
0.493
PET-SGC-6e7c5dc0-1
0.493
ALE-HEI-f28a35b5-12
0.493
MAT-POS-590ac91e-10
0.453
MAK-UNK-6ca90168-26
0.448
BEN-DND-93268d01-4
0.436
MAT-POS-590ac91e-11
0.431
BEN-DND-09b88bf4-3
0.430
BEN-DND-6de5dfa0-3
0.430
NAU-LAT-3f5f3993-5
0.430
MAT-POS-590ac91e-17
0.429
ASH-SAT-43770c7d-9
0.429
GAB-REV-70cc3ca5-3
0.427
MAT-POS-590ac91e-7
0.427
MAT-POS-590ac91e-5
0.427
WIL-WAB-6ef46ddb-1
0.424
PET-SGC-d5b502b1-1
0.424
GAB-REV-70cc3ca5-20
0.423
BEN-DND-93268d01-5
0.423
ALE-HEI-f28a35b5-6
0.421
TRY-UNI-714a760b-10
0.421
EDG-MED-0da5ad92-4
0.421
MAT-POS-590ac91e-23
0.421
ALP-POS-f13221e1-4
0.420
TRY-UNI-714a760b-5
0.419
JAN-GHE-83b26c96-11
0.419
EDJ-MED-c9f55a56-1
0.416
MAT-POS-590ac91e-24
0.416
MAK-UNK-6ca90168-27
0.412
BEN-DND-93268d01-7
0.407
BEN-DND-22e6b372-3
0.407
EDJ-MED-3c65e9ce-4
0.405
TRY-UNI-714a760b-6
0.405
PET-SGC-2e937068-1
0.405
ALE-HEI-f28a35b5-3
0.403
BEN-DND-93268d01-9
0.403
BEN-DND-09b88bf4-5
0.403
MIH-UNI-6b9ca91a-1
0.403
BEN-DND-93268d01-11
0.403
PET-SGC-83d43576-1
0.402
AAR-POS-d2a4d1df-3
0.400
BEN-DND-22e6b372-4
0.400
MAK-UNK-6435e6c2-8
0.400
BEN-DND-93268d01-6
0.398
BEN-DND-93268d01-10
0.397
PET-SGC-d0fd10df-1
0.396
BEN-DND-6de5dfa0-5
0.395
EDG-MED-0da5ad92-9
0.395
MAT-POS-590ac91e-6
0.395
EDJ-MED-e58735b6-3
0.393
JOH-UNI-abfda500-6
0.392
MAT-POS-590ac91e-15
0.392
TRY-UNI-2eddb1ff-2
0.392
BEN-DND-93268d01-8
0.392
EDG-MED-0da5ad92-8
0.392
ANN-UNI-98d2bf15-1
0.392
EDJ-MED-3c65e9ce-1
0.392
RAL-THA-6b94ceba-12
0.391
WIL-MOD-03b86a88-5
0.391
NIR-THE-b7e8e081-1
0.390
MAT-POS-590ac91e-9
0.390
ALP-POS-95b75b4d-4
0.388
EDJ-MED-e58735b6-2
0.388
ALP-POS-95b75b4d-2
0.388
BEN-DND-93268d01-13
0.388
JAN-GHE-83b26c96-13
0.388
ANN-UNI-98d2bf15-2
0.386
BEN-DND-09b88bf4-6
0.386
BEN-DND-6de5dfa0-7
0.386
GAB-REV-70cc3ca5-21
0.385
RAL-THA-6b94ceba-13
0.384
MAT-POS-590ac91e-14
0.383
ALP-POS-95b75b4d-1
0.383
JAN-GHE-83b26c96-12
0.383
NAU-LAT-0543f7f2-6
0.382
BEN-DND-6de5dfa0-14
0.381
CHR-SOS-e960e883-6
0.380
RAL-THA-6b94ceba-15
0.379
RAL-THA-6b94ceba-6
0.376
BEN-DND-6de5dfa0-15
0.376
GAB-REV-70cc3ca5-15
0.375
MAK-UNK-372b0df5-1
0.375
RAL-THA-6b94ceba-16
0.375
RAL-THA-6b94ceba-14
0.375
BAR-COM-0f94fc3d-18
0.375
EDJ-MED-e58735b6-1
0.373
BEN-DND-03406596-7
0.373
BEN-DND-6de5dfa0-4
0.373
BEN-DND-6de5dfa0-1
0.373
MAT-POS-590ac91e-25
0.373
BEN-DND-09b88bf4-2
0.373
BEN-DND-09b88bf4-4
0.373
DAN-RED-da448e80-1
0.372
DRE-WAB-eb790b7a-1
0.372
PED-UNI-8d53fd73-1
0.372
DAR-DIA-0cde14eb-61
0.372
PED-UNI-5b7f1100-1
0.372
PED-UNI-292b67d6-1
0.372
WIL-MOD-03b86a88-6
0.371