Molecule Details
| Molecular Properties | |
| SMILES: | Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1 |
| MW: | 312.13 |
| Fraction sp3: | 0.54 |
| HBA: | 5 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 82.61 |
| cLogP: | -0.09 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Hetero_hetero
BEN-DND-6de5dfa0-3
1.000
BEN-DND-09b88bf4-3
1.000
BEN-DND-93268d01-9
0.712
BEN-DND-09b88bf4-5
0.712
EDJ-MED-3c65e9ce-1
0.689
BEN-DND-93268d01-8
0.689
BEN-DND-93268d01-11
0.656
BEN-DND-09b88bf4-2
0.646
BEN-DND-6de5dfa0-1
0.646
NIR-THE-b7e8e081-1
0.646
BEN-DND-03406596-7
0.646
BEN-DND-93268d01-10
0.645
BEN-DND-6de5dfa0-16
0.636
BEN-DND-09b88bf4-6
0.636
BEN-DND-6de5dfa0-7
0.636
NIR-THE-b7e8e081-2
0.636
EDJ-MED-3c65e9ce-4
0.625
BEN-DND-09b88bf4-8
0.618
BEN-DND-6de5dfa0-6
0.594
BEN-DND-6de5dfa0-2
0.583
BEN-DND-09b88bf4-1
0.583
BEN-DND-6de5dfa0-5
0.582
BEN-DND-6de5dfa0-14
0.580
BEN-DND-6de5dfa0-15
0.571
RED-SAT-26a928c9-1
0.568
ANU-UNK-2781581f-1
0.568
BEN-DND-6de5dfa0-4
0.551
BEN-DND-09b88bf4-4
0.551
BEN-DND-22e6b372-3
0.551
BEN-DND-09b88bf4-7
0.538
BEN-DND-6de5dfa0-9
0.527
BEN-DND-22e6b372-4
0.522
BEN-DND-6de5dfa0-8
0.520
MAK-UNK-6ca90168-26
0.500
BEN-DND-22e6b372-2
0.493
MAT-POS-590ac91e-23
0.485
BEN-DND-22e6b372-1
0.480
MAK-UNK-372b0df5-3
0.479
ALE-HEI-f28a35b5-12
0.477
ASH-SAT-43770c7d-9
0.476
JAN-GHE-83b26c96-11
0.463
MAT-POS-590ac91e-6
0.456
MAT-POS-590ac91e-11
0.455
MAT-POS-590ac91e-15
0.451
MAT-POS-590ac91e-7
0.449
MAT-POS-590ac91e-9
0.449
MAK-UNK-6435e6c2-8
0.448
AAR-POS-d2a4d1df-3
0.448
MAK-UNK-7264f48c-3
0.446
BEN-DND-93268d01-12
0.444
BEN-DND-6de5dfa0-13
0.444
GAB-REV-70cc3ca5-20
0.444
BEN-DND-6de5dfa0-19
0.444
TRY-UNI-714a760b-10
0.443
EDG-MED-0da5ad92-4
0.443
ALE-HEI-f28a35b5-6
0.443
TRY-UNI-714a760b-5
0.441
MAT-POS-590ac91e-10
0.437
MAT-POS-590ac91e-24
0.437
EDJ-MED-c9f55a56-1
0.437
PET-SGC-6e7c5dc0-1
0.435
EDJ-MED-3c65e9ce-2
0.434
MAT-POS-590ac91e-17
0.431
BAR-COM-0f94fc3d-41
0.430
MAK-UNK-372b0df5-2
0.430
GAB-REV-70cc3ca5-3
0.429
BEN-DND-6de5dfa0-21
0.427
BEN-DND-6de5dfa0-20
0.427
BAR-COM-0f94fc3d-18
0.425
ALP-POS-95b75b4d-2
0.425
DAR-DIA-6a508060-12
0.423
GAB-REV-70cc3ca5-21
0.423
MIH-UNI-6b9ca91a-1
0.423
ALE-HEI-f28a35b5-3
0.423
ALE-HEI-f28a35b5-17
0.420
SCO-VAN-260d9628-1
0.420
BEN-DND-93268d01-4
0.419
JAN-GHE-83b26c96-12
0.419
ERI-UCB-5b47150d-4
0.418
RAL-THA-6b94ceba-13
0.418
VLA-UCB-00f2c2b3-2
0.418
DAR-DIA-0cde14eb-63
0.418
ALE-HEI-f28a35b5-10
0.417
SIM-DEM-163f01e0-1
0.416
MAT-POS-590ac91e-18
0.414
GAB-REV-70cc3ca5-13
0.413
EDG-MED-0da5ad92-9
0.413
MAK-UNK-6ca90168-27
0.413
TRY-UNI-2eddb1ff-2
0.411
JOH-UNI-abfda500-6
0.411
EDG-MED-0da5ad92-8
0.411
ANN-UNI-98d2bf15-1
0.411
EDJ-MED-e58735b6-3
0.410
SAD-SAT-7d5528d9-1
0.410
MAT-POS-590ac91e-5
0.408
ERI-UCB-5b47150d-6
0.408
BEN-DND-6de5dfa0-23
0.408
MAT-POS-590ac91e-25
0.408
BEN-DND-93268d01-7
0.408
PET-SGC-d5b502b1-1
0.407