Molecular Properties | |
SMILES: | COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O |
MW: | 328.346 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 117.72 |
cLogP: | 1.0367 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8549537226 |
Sulfonic acid
Sulfurous acid esters
S/PO3 groups
Sulfonic acid
Hetero_hetero
AAR-POS-d2a4d1df-1
JOH-MSK-a63bdd1d-2
1.000
JOH-MSK-a63bdd1d-1
0.618
JOH-MSK-a63bdd1d-5
0.562
MAR-UCB-195bc32d-21
0.514
JOH-MSK-35a8745a-1
0.514
ALE-ACE-2610ee4d-1
0.514
MAR-UCB-195bc32d-16
0.452
JOH-MSK-a63bdd1d-4
0.452
SAN-PRS-3c4a6997-1
0.446
AAR-POS-d2a4d1df-2
0.446
DUN-NEW-f8ce3686-12
0.429
MAT-GIT-deadff56-1
0.429
JOH-MEM-4bb7e4cc-1
0.429
SAN-PRS-3c4a6997-2
0.411
JOH-MEM-5e386bbd-8
0.405
PET-SGC-f818f65b-1
0.398
ELE-IMP-dfb36048-1
0.398
SAM-UNK-903735bd-2
0.398
SIM-DEM-265738e1-1
0.398
TAM-UNI-c140e31a-15
0.398
GAB-REV-4a4e2ff3-8
0.389
MAR-TRE-c317dd82-56
0.386
MAK-UNK-be5ffcbc-9
0.380
JOH-MSK-a63bdd1d-6
0.372
HAN-NEW-5f56c3bc-2
0.369
ROB-UNI-b2e39629-4
0.365
BEN-DND-362d364a-8
0.365
MAR-UNI-9ca61fdc-1
0.362
CAL-AMP-9edebd8f-1
0.357
DUN-NEW-f8ce3686-10
0.357
ELE-IMP-dfb36048-2
0.357
MAK-UNK-be5ffcbc-2
0.348
NAU-LAT-81109c57-5
0.348
JOH-MSK-ec639444-1
0.345
MAR-TRE-be9ff7d2-73
0.344
NAU-LAT-81109c57-3
0.344
NAU-LAT-81109c57-1
0.341
WIL-LEE-1f71e281-6
0.337
MAK-UNK-be5ffcbc-6
0.337
GAB-REV-4a4e2ff3-6
0.337
ROB-UNI-b2e39629-6
0.329
JOH-MSK-ec639444-3
0.329
MAK-UNK-10572812-13
0.327
ASH-UNK-40b46b30-5
0.326
DUN-NEW-f8ce3686-21
0.326
JAR-IMP-ed466bb3-19
0.324
SIM-DEM-5935bd74-3
0.321
MAR-TRE-4f781e27-82
0.319
ROB-UNI-b2e39629-7
0.318
DAR-DIA-fb20be43-14
0.316
MAK-UNK-be5ffcbc-4
0.315
GAB-REV-4a4e2ff3-3
0.313
NAU-LAT-81109c57-6
0.312
LON-WEI-af038623-6
0.312
SAM-UNK-903735bd-1
0.312
JOK-SYG-b7365cd7-1
0.311
GAB-REV-4a4e2ff3-19
0.310
MAK-UNK-be5ffcbc-8
0.310
GAB-REV-4a4e2ff3-9
0.308
NIR-THE-0d6461ce-2
0.306
PAT-UNK-b2d83456-4
0.304
GAB-REV-4a4e2ff3-14
0.304
MAR-TRE-e82e6c98-51
0.304
MAT-GIT-deadff56-2
0.302
NIC-BIO-3276ca7f-3
0.302
TAM-UNI-c140e31a-2
0.302
MAK-UNK-ec98eaf6-33
0.300
JOH-MEM-5e386bbd-3
0.300
GAB-REV-4a4e2ff3-15
0.300
SHR-UNK-cde60afe-1
0.299
NAU-LAT-f723e322-1
0.299
MAK-UNK-be5ffcbc-5
0.299
JOH-CHE-3504ac3d-2
0.299
STU-CHA-bc0a9883-1
0.299
JOK-SYG-302da050-1
0.299
DAR-DIA-fb20be43-11
0.299
NAU-LAT-81109c57-8
0.299
GAB-REV-4a4e2ff3-1
0.298
DUN-NEW-f8ce3686-11
0.298
NAU-LAT-f723e322-2
0.296
GAB-REV-4a4e2ff3-2
0.295
MAR-UCB-195bc32d-20
0.294
JOK-SYG-b9f02a42-3
0.294
MAK-UNK-ec98eaf6-8
0.294
GAB-REV-4a4e2ff3-12
0.294
PAT-UNK-b2d83456-5
0.292
JOH-MSK-d60b0211-1
0.292
GAB-REV-4a4e2ff3-21
0.292
NAU-LAT-81109c57-4
0.292
SAM-UNI-7fd13e32-1
0.290
MAK-UNK-be5ffcbc-1
0.290
JOK-SYG-b9f02a42-1
0.290
NIR-THE-0d6461ce-3
0.290
GAB-REV-4a4e2ff3-7
0.290
MAK-UNK-be5ffcbc-3
0.289
NAU-LAT-81109c57-7
0.288
MAK-UNK-ec98eaf6-34
0.288
NAU-LAT-81109c57-2
0.287
DUN-NEW-f8ce3686-24
0.286
MAR-TRE-92684b97-67
0.286