Molecular Properties | |
SMILES: | O=CNCCSCC(O)NCCc1ccccc1 |
MW: | 268.382 |
Fraction sp3: | 0.46 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 10 |
TPSA: | 61.36 |
cLogP: | 0.6163 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
non_ring_acetal
aldehyde
Aliphatic long chain
het-C-het not in ring
Filter38_aldehyde
aldehyde
Long aliphatic chain
Unbranched chain
formate_formide
ALE-HEI-f28a35b5-9
MAK-UNK-194150d3-6
0.381
MAK-UNK-194150d3-8
0.351
ANT-DIA-b7f58f21-4
0.350
MAK-UNK-194150d3-12
0.324
MAK-UNK-194150d3-7
0.312
AAR-POS-d2a4d1df-1
0.306
MAK-UNK-27459e11-1
0.304
MAK-UNK-27459e11-4
0.303
ALE-UNK-fca05062-4
0.300
MAK-UNK-27459e11-2
0.300
JAY-JBL-db550ec5-2
0.290
MAK-UNK-27459e11-3
0.290
LAU-FAC-8471e121-1
0.289
ALE-UNK-fca05062-3
0.289
NEL-UNI-1464a899-4
0.286
MAK-UNK-194150d3-2
0.284
MAK-UNK-194150d3-4
0.282
MAK-UNK-194150d3-16
0.280
AAR-UNI-c25c2f1e-100
0.275
MIH-UNI-6b9ca91a-6
0.274
AHN-SAT-de2502ba-1
0.272
MAK-UNK-194150d3-10
0.271
JAY-JBL-db550ec5-1
0.266
MAK-UNK-194150d3-5
0.265
PAU-WEI-b9b69149-1
0.264
SUG-SAT-4be79373-4
0.264
BEN-DND-362d364a-1
0.255
MAK-UNK-194150d3-13
0.250
JAN-GHE-76def03c-2
0.250
MAR-TRE-0fda4e82-1
0.247
MAR-TRE-6a44bbf2-9
0.247
MAK-UNK-07311286-1
0.247
MAR-TRE-0fda4e82-24
0.245
LON-WEI-b2874fec-22
0.242
MAK-UNK-31051d4e-4
0.242
MAK-UNK-af83ef51-2
0.241
MAK-UNK-c44f4be0-9
0.240
MAK-UNK-b2c98f02-1
0.240
SUG-SAT-4be79373-5
0.239
MAK-UNK-c44f4be0-7
0.237
MAK-UNK-f983951f-22
0.236
MAK-UNK-b2c98f02-4
0.235
MAK-UNK-10dfa458-39
0.235
SUG-SAT-4be79373-1
0.234
SUG-SAT-4be79373-2
0.233
JUA-UNI-bc099708-1
0.233
KRI-MAR-d2e3ef86-9
0.233
ALE-UNK-fca05062-6
0.233
MED-COV-4280ac29-26
0.233
MAK-UNK-f983951f-13
0.232
MAK-UNK-07311286-2
0.232
MAK-UNK-ec98eaf6-49
0.232
MAK-UNK-15efde89-1
0.231
MAK-UNK-c44f4be0-8
0.230
AAR-UNI-c25c2f1e-62
0.229
MAR-TRE-0fda4e82-52
0.228
MAR-TRE-f6f5f473-7
0.227
MAK-UNK-b2c98f02-5
0.227
MAK-UNK-194150d3-17
0.226
MAK-UNK-10dfa458-9
0.225
MAR-TRE-d3c2bf0e-11
0.224
AAR-UNI-c25c2f1e-33
0.224
SUG-SAT-4be79373-3
0.223
MAR-TRE-74c6519b-100
0.223
MAR-TRE-4f781e27-48
0.222
MAK-UNK-f983951f-5
0.222
MAK-UNK-27459e11-12
0.222
MAK-UNK-b2c98f02-7
0.222
MAK-UNK-b2c98f02-6
0.221
MAK-UNK-df1a028e-4
0.221
DAN-MCD-9950a804-1
0.220
DAN-MCD-34fd4f29-1
0.220
DAN-MCD-1a622181-1
0.220
MAT-POS-b5746674-58
0.220
MAK-UNK-31051d4e-5
0.219
MAK-UNK-194150d3-15
0.218
MAT-POS-bfefc3ea-2
0.218
MAR-TRE-74c6519b-60
0.218
VAL-ASS-c8151e3f-1
0.218
JUA-UNI-a9dfaed1-6
0.217
MAK-UNK-b2c98f02-3
0.216
ANT-OPE-7b1b1664-1
0.216
GIA-UNK-c4371e97-3
0.216
BEN-DND-1e24cf73-1
0.216
MAK-UNK-194150d3-1
0.216
BEN-DND-362d364a-5
0.216
MAK-UNK-c44f4be0-5
0.214
MAK-UNK-b2c98f02-9
0.214
BEN-DND-1e24cf73-3
0.213
NAU-LAT-e1818702-9
0.213
MAK-UNK-31051d4e-1
0.213
DUN-NEW-f8ce3686-23
0.213
JUA-UNI-b93289a4-6
0.212
MAT-POS-bfefc3ea-3
0.212
AAR-UNI-c25c2f1e-78
0.212
AGN-NEW-c7b24fe3-5
0.212
MAR-TRE-b77b7921-25
0.212
DAV-UNI-bdcebb58-1
0.211
MAK-UNK-194150d3-11
0.211
JOH-UNI-c7afdb96-15
0.211