Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1 |
MW: | 333.413 |
Fraction sp3: | 0.25 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 88.16 |
cLogP: | 1.66152 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
Hetero_hetero
DAN-RED-da448e80-1
1.000
DRE-WAB-eb790b7a-1
1.000
PED-UNI-5b7f1100-1
1.000
DAN-RED-da448e80-5
0.735
DAN-RED-da448e80-9
0.735
DAN-RED-da448e80-13
0.714
BEN-DND-93268d01-3
0.672
BEN-DND-93268d01-2
0.657
DAN-RED-da448e80-17
0.648
BEN-DND-362d364a-12
0.592
PET-SGC-b0f8bd49-1
0.592
DRE-WAB-ae4a693c-1
0.592
PET-SGC-d0156db4-1
0.592
WIL-WAB-6ef46ddb-1
0.566
PET-SGC-d5b502b1-1
0.566
ABI-SAT-4d06482b-1
0.559
AHN-SAT-202241f6-1
0.544
TRY-UNI-714a760b-17
0.544
SAM-UNK-2684b532-10
0.537
BEN-DND-93268d01-14
0.493
SIM-DEM-f31d0e65-1
0.487
EDG-MED-0da5ad92-5
0.487
ALE-HEI-f28a35b5-1
0.457
TRY-UNI-714a760b-4
0.457
JAN-GHE-83b26c96-8
0.457
SAM-UNK-2684b532-1
0.457
MAR-UNA-df66f71a-1
0.456
ERI-UCB-5b47150d-1
0.441
MAT-POS-590ac91e-2
0.441
MAT-POS-590ac91e-1
0.441
MAK-UNK-f203cb68-3
0.440
MAT-POS-590ac91e-5
0.438
BEN-DND-93268d01-13
0.434
MAK-UNK-27459e11-13
0.433
TRY-UNI-714a760b-5
0.431
NAU-LAT-3f5f3993-10
0.430
MAT-POS-590ac91e-13
0.423
ADA-UCB-6c2cb422-9
0.419
TRY-UNI-714a760b-18
0.418
JAN-GHE-83b26c96-5
0.418
TRY-UNI-2eddb1ff-5
0.418
JAN-GHE-83b26c96-4
0.418
TRY-UNI-2eddb1ff-4
0.418
MAT-POS-5d20d11c-1
0.417
MAT-POS-590ac91e-16
0.417
TRY-UNI-714a760b-22
0.415
ADA-UNI-f8e79267-2
0.415
ALP-POS-90c18d1d-1
0.414
AAR-POS-d2a4d1df-3
0.413
MAK-UNK-6435e6c2-8
0.413
JAN-GHE-83b26c96-9
0.412
MAK-UNK-f203cb68-1
0.411
DAN-RED-da448e80-3
0.411
ASH-UNK-40b46b30-11
0.410
DAN-RED-da448e80-2
0.409
BAR-COM-0f94fc3d-19
0.407
TRY-UNI-714a760b-16
0.403
JAN-GHE-83b26c96-10
0.402
ALP-POS-3fc1724e-6
0.402
ASH-SAT-43770c7d-9
0.400
TRY-UNI-1fd04853-3
0.400
MAT-POS-1e5f28a7-1
0.398
MAK-UNK-6ca90168-26
0.397
MAT-POS-590ac91e-14
0.392
TRY-UNI-2eddb1ff-3
0.392
MAK-UNK-372b0df5-3
0.392
DAN-RED-da448e80-4
0.391
MAT-POS-590ac91e-6
0.387
IND-SYN-2c708b29-2
0.385
ANN-UNI-98d2bf15-1
0.385
BEN-DND-6de5dfa0-10
0.385
JOH-UNI-abfda500-6
0.385
DAR-DIA-0cde14eb-10
0.384
WAR-XCH-e55cba98-11
0.384
RAL-THA-6b94ceba-12
0.384
MAT-POS-590ac91e-11
0.384
ALE-HEI-f28a35b5-13
0.384
MAK-UNK-6ca90168-27
0.382
ALE-HEI-f28a35b5-2
0.382
MAK-UNK-129dcd6f-15
0.381
JAN-GHE-83b26c96-13
0.380
ALP-POS-95b75b4d-2
0.380
EDJ-MED-e58735b6-2
0.380
CHR-SOS-363cfb78-7
0.379
DAR-DIA-0cde14eb-12
0.379
DAR-DIA-0cde14eb-13
0.379
DAR-DIA-0cde14eb-11
0.379
CHR-SOS-1f323c23-10
0.378
NAU-LAT-a5c7d7cb-3
0.378
VLA-UCB-05e51b3f-2
0.378
MAK-UNK-129dcd6f-18
0.375
ALP-POS-95b75b4d-1
0.375
BEN-DND-93268d01-4
0.375
MAK-UNK-c44f4be0-11
0.372
CHR-SOS-1f323c23-1
0.372
MAK-UNK-372b0df5-2
0.372
BEN-DND-6de5dfa0-3
0.370
NAU-LAT-3f5f3993-5
0.370
BEN-DND-09b88bf4-3
0.370
DAR-DIA-0cde14eb-79
0.369