Molecular Properties | |
SMILES: | CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(C)cc12 |
MW: | 337.445 |
Fraction sp3: | 0.44 |
HBA: | 3 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 91.06 |
cLogP: | 1.24662 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Hetero_hetero
ROB-UNI-b2e39629-4
0.691
ELE-IMP-dfb36048-1
0.691
BEN-DND-362d364a-8
0.691
SIM-DEM-265738e1-1
0.691
PET-SGC-f818f65b-1
0.691
TAM-UNI-c140e31a-15
0.691
SAM-UNK-903735bd-2
0.691
ELE-IMP-dfb36048-2
0.592
DUN-NEW-f8ce3686-10
0.592
CAL-AMP-9edebd8f-1
0.592
ROB-UNI-b2e39629-2
0.529
WIL-LEE-1f71e281-6
0.462
ELE-IMP-dfb36048-5
0.437
SAM-UNK-83e03154-2
0.424
MAK-UNK-be5ffcbc-9
0.421
ROB-UNI-b2e39629-7
0.420
ROB-UNI-b2e39629-6
0.418
DUN-NEW-f8ce3686-21
0.412
SHR-UNK-cde60afe-1
0.408
ASH-UNK-40b46b30-5
0.407
MAK-UNK-be5ffcbc-2
0.400
JOH-MSK-d60b0211-1
0.398
PAT-UNK-b2d83456-5
0.398
MAK-UNK-be5ffcbc-4
0.395
SAM-UNK-903735bd-1
0.391
MAK-UNK-be5ffcbc-6
0.388
NAU-LAT-f723e322-2
0.385
ROB-UNI-b2e39629-9
0.384
PAT-UNK-b2d83456-4
0.384
GAB-REV-4a4e2ff3-1
0.381
NIR-THE-0d6461ce-2
0.380
ROB-UNI-b2e39629-10
0.379
SAN-PRS-3c4a6997-2
0.378
GAB-REV-4a4e2ff3-8
0.378
TAM-UNI-c140e31a-2
0.378
NAU-LAT-81109c57-3
0.378
SAN-PRS-3c4a6997-1
0.377
JOK-SYG-b7365cd7-1
0.376
DUN-NEW-f8ce3686-11
0.375
NAU-LAT-0543f7f2-4
0.375
JOK-SYG-302da050-1
0.374
DAR-DIA-fb20be43-11
0.374
DAR-DIA-fb20be43-15
0.374
STU-CHA-bc0a9883-1
0.374
JOH-CHE-3504ac3d-2
0.374
NAU-LAT-f723e322-1
0.374
MAK-UNK-ec98eaf6-33
0.372
GAB-REV-4a4e2ff3-3
0.372
WIL-LEE-364b6ea8-13
0.369
JOH-MSK-a63bdd1d-2
0.369
GAB-REV-4a4e2ff3-14
0.368
NAU-LAT-30527ac5-5
0.365
NAU-LAT-0543f7f2-3
0.365
PET-SGC-1c3a473d-1
0.365
JOH-MSK-a63bdd1d-4
0.364
MAR-UCB-195bc32d-16
0.364
MAT-GIT-deadff56-1
0.362
DUN-NEW-f8ce3686-12
0.362
JOH-MEM-4bb7e4cc-1
0.362
JOK-SYG-b9f02a42-1
0.362
DAR-DIA-fb20be43-14
0.362
JOH-MSK-a63bdd1d-5
0.361
ROB-UNI-b2e39629-5
0.360
LON-WEI-af038623-6
0.360
AAR-POS-d2a4d1df-2
0.359
JAN-GHE-6413aaf8-5
0.359
DUN-NEW-f8ce3686-24
0.359
GAB-REV-4a4e2ff3-15
0.358
GAB-REV-4a4e2ff3-6
0.356
JAN-GHE-6413aaf8-7
0.355
JOK-SYG-b9f02a42-2
0.354
GAB-REV-4a4e2ff3-10
0.353
SAM-UNI-7fd13e32-1
0.352
GAB-REV-4a4e2ff3-21
0.352
NAU-LAT-81109c57-5
0.352
JOK-SYG-b9f02a42-3
0.351
GAB-REV-4a4e2ff3-5
0.351
JOH-MSK-35a8745a-1
0.350
MAR-UCB-195bc32d-21
0.350
ALE-ACE-2610ee4d-1
0.350
BEN-DND-362d364a-7
0.348
NIR-THE-0d6461ce-3
0.347
JOH-MSK-a63bdd1d-1
0.346
MAK-UNK-be5ffcbc-5
0.344
NAU-LAT-81109c57-6
0.344
NAU-LAT-81109c57-7
0.343
GAB-REV-4a4e2ff3-19
0.340
TAM-UNI-c140e31a-16
0.337
MAK-UNK-ec98eaf6-47
0.337
GAB-REV-4a4e2ff3-4
0.337
ASH-UNK-40b46b30-7
0.333
NAU-LAT-30527ac5-6
0.333
GAB-REV-4a4e2ff3-12
0.333
TAM-UNI-c140e31a-3
0.333
MAR-UNI-9ca61fdc-1
0.333
NAU-LAT-30527ac5-4
0.330
HAN-NEW-5f56c3bc-4
0.327
GAB-REV-4a4e2ff3-13
0.327
GAB-REV-4a4e2ff3-9
0.324
GAB-REV-4a4e2ff3-11
0.324