Molecular Properties | |
SMILES: | Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O |
MW: | 425.532 |
Fraction sp3: | 0.44 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 133.56 |
cLogP: | 1.17332 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aldehyde
thioester
aldehyde
thioester
Aldehydes
Thiocarboxylic acids and their derivatives
Filter38_aldehyde
aldehyde
aldehyde
Aldehyde
reactive_carbonyls
MAK-UNK-5e88aa6a-4
1.000
MAK-UNK-1cb0e944-13
0.368
MAK-UNK-31051d4e-2
0.333
AAR-POS-d2a4d1df-7
0.301
TRY-UNI-1fd04853-4
0.293
MAK-UNK-1cb0e944-12
0.290
NIY-UNK-62612a68-6
0.289
MAK-UNK-5e88aa6a-5
0.287
MAK-UNK-1cb0e944-3
0.287
MAK-UNK-5e88aa6a-8
0.286
MAK-UNK-1cb0e944-6
0.286
MAK-UNK-1cb0e944-10
0.282
CES-WAB-18e74d70-2
0.271
MAK-UNK-1cb0e944-5
0.270
MAK-UNK-5e88aa6a-10
0.270
MAK-UNK-e4a48a85-17
0.269
ASH-UNK-40b46b30-8
0.266
PET-SGC-39d74636-1
0.266
SAM-UNK-2684b532-8
0.264
MAK-UNK-1cb0e944-4
0.263
MAK-UNK-5e88aa6a-7
0.263
MAK-UNK-31051d4e-1
0.262
MAK-UNK-acefcb18-27
0.261
MAR-UNI-9d4da90d-5
0.258
MAK-UNK-e4a48a85-18
0.257
MAK-UNK-acefcb18-26
0.254
MAK-UNK-e4a48a85-7
0.252
SEB-EST-28768d06-1
0.250
MAK-UNK-5e88aa6a-6
0.245
MAK-UNK-1cb0e944-1
0.245
MAK-UNK-acefcb18-20
0.243
JAN-UNI-2e92c4b1-3
0.242
PET-SGC-39d74636-2
0.242
MAK-UNK-1cb0e944-7
0.242
MAK-UNK-5e88aa6a-9
0.242
SAD-SAT-f25ee457-4
0.241
MAK-UNK-5e88aa6a-12
0.241
CAM-STU-3ef21e73-1
0.240
SAM-UNK-903735bd-1
0.239
MAK-UNK-acefcb18-25
0.237
MAK-UNK-31051d4e-3
0.236
MAK-UNK-e4a48a85-4
0.236
SAM-UNK-2684b532-9
0.236
MAK-UNK-acefcb18-28
0.236
MAK-UNK-e4a48a85-19
0.234
MAK-UNK-e4a48a85-6
0.233
MAK-UNK-af83ef51-16
0.233
SAD-SAT-581007d4-4
0.232
JAN-GHE-1d98ec1c-2
0.232
SAM-UNK-83e03154-1
0.232
TRY-UNI-9f475305-1
0.231
MAK-UNK-acefcb18-24
0.230
MAK-UNK-acefcb18-22
0.229
MAK-UNK-1cb0e944-11
0.229
MAK-UNK-212f693e-15
0.228
JAN-GHE-1d98ec1c-8
0.228
DUN-NEW-f8ce3686-11
0.227
DOU-UNK-b5326f8f-18
0.226
MAR-UNI-9d4da90d-6
0.224
MAK-UNK-acefcb18-21
0.224
MAK-UNK-acefcb18-23
0.223
HAR-NEW-e34cb1ae-2
0.221
JOR-UNI-2fc98d0b-3
0.219
GIA-UNK-595fac82-5
0.219
SAD-SAT-5b1897b2-2
0.219
TRY-UNI-9f475305-2
0.217
MAK-UNK-e4a48a85-9
0.216
MAK-UNK-1cb0e944-8
0.215
JON-UIO-f971c856-4
0.214
PET-SGC-908c18f3-1
0.213
MAK-UNK-e4a48a85-14
0.213
JOO-PER-74f994a9-1
0.213
DOU-UNK-b5326f8f-19
0.212
AHN-SAT-02ef6d10-2
0.212
JOR-UNI-61e7b1d5-5
0.212
HAN-UNI-e165996f-1
0.212
SAD-SAT-7d5528d9-7
0.211
MAK-UNK-5e88aa6a-3
0.211
HAR-NEW-e34cb1ae-8
0.210
JAN-GHE-1d98ec1c-3
0.210
JAN-GHE-1d98ec1c-4
0.210
SAD-SAT-581007d4-2
0.208
WIL-LEE-23e8b574-4
0.208
DRA-CSI-0a78d9ba-6
0.208
NAU-LAT-42d4957e-3
0.208
PET-SGC-a8a902d9-1
0.207
MAR-TRE-799db12b-52
0.206
MAK-UNK-1cb0e944-9
0.205
MAK-UNK-e4a48a85-3
0.205
MAK-UNK-009ebe36-10
0.205
HAR-NEW-e34cb1ae-6
0.204
SAM-UNK-2684b532-10
0.204
SAD-SAT-7d5528d9-3
0.204
JAN-GHE-1d98ec1c-1
0.202
SAD-SAT-135344c3-9
0.202
MAK-UNK-acefcb18-31
0.202
MAK-UNK-e4a48a85-25
0.202
DRA-CSI-0a78d9ba-7
0.201
SAD-SAT-7d5528d9-18
0.200
BEN-VAN-c986b20b-4
0.200