Molecular Properties | |
SMILES: | CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O |
MW: | 459.59 |
Fraction sp3: | 0.63 |
HBA: | 8 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 142.19 |
cLogP: | 1.3098 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated double bonds (2)
vinyl michael acceptor1
MAK-UNK-1cb0e944-4
1.000
MAK-UNK-5e88aa6a-5
0.457
MAK-UNK-1cb0e944-3
0.457
MAK-UNK-1cb0e944-12
0.360
MAK-UNK-5e88aa6a-8
0.343
MAK-UNK-1cb0e944-6
0.343
MAK-UNK-1cb0e944-5
0.340
MAK-UNK-5e88aa6a-10
0.340
TRY-UNI-1fd04853-4
0.337
PET-SGC-39d74636-1
0.312
MAK-UNK-31051d4e-3
0.300
MAR-UNI-9d4da90d-5
0.292
MAK-UNK-31051d4e-1
0.291
CES-WAB-18e74d70-2
0.290
CAM-STU-3ef21e73-1
0.286
SAM-UNK-2684b532-8
0.282
SEB-EST-28768d06-1
0.278
SAM-UNK-2684b532-9
0.277
PET-SGC-39d74636-2
0.275
JAN-UNI-2e92c4b1-3
0.275
TRY-UNI-9f475305-1
0.269
AAR-POS-d2a4d1df-7
0.264
MAK-UNK-1cb0e944-10
0.264
MAK-UNK-5e88aa6a-4
0.263
MAK-UNK-1cb0e944-2
0.263
MAR-UNI-9d4da90d-6
0.257
MAK-UNK-1cb0e944-13
0.257
SAM-UNK-903735bd-1
0.257
DUN-NEW-f8ce3686-11
0.257
SAM-UNK-83e03154-1
0.250
MAK-UNK-acefcb18-25
0.245
MAK-UNK-e4a48a85-17
0.244
MAK-UNK-31051d4e-2
0.243
MAK-UNK-acefcb18-23
0.241
MAK-UNK-acefcb18-26
0.240
MAK-UNK-5e88aa6a-9
0.238
MAK-UNK-1cb0e944-7
0.238
SAD-SAT-f25ee457-4
0.237
MAK-UNK-1cb0e944-9
0.235
DOU-UNK-b5326f8f-18
0.233
MAK-UNK-0955449e-19
0.232
MAK-UNK-af83ef51-15
0.230
MAK-UNK-a7992eb3-14
0.228
MAK-UNK-acefcb18-24
0.227
MAK-UNK-acefcb18-22
0.226
HAR-NEW-e34cb1ae-6
0.223
SAM-UNK-2684b532-10
0.222
MAK-UNK-acefcb18-21
0.221
PET-SGC-908c18f3-1
0.221
MAK-UNK-10dfa458-7
0.219
ASH-UNK-40b46b30-8
0.218
MAK-UNK-acefcb18-20
0.218
HAR-NEW-e34cb1ae-8
0.218
JOK-SYG-ac99ed27-1
0.217
MAK-UNK-e4a48a85-26
0.217
NIY-UNK-62612a68-6
0.216
MAK-UNK-acefcb18-16
0.216
PET-SGC-a8a902d9-1
0.215
MAK-UNK-7264f48c-2
0.214
MAK-UNK-e4a48a85-3
0.214
MAR-TRE-fd17a9b8-64
0.212
MAK-UNK-212f693e-15
0.212
SCO-VAN-260d9628-6
0.212
MAK-UNK-e4a48a85-18
0.211
DOU-UNK-b5326f8f-19
0.210
HEI-REL-0c990a45-5
0.209
HAR-NEW-e34cb1ae-2
0.208
AHN-SAT-02ef6d10-6
0.208
MAK-UNK-a7992eb3-11
0.206
MAK-UNK-acefcb18-27
0.206
MAK-UNK-31051d4e-4
0.205
GIA-UNK-595fac82-5
0.204
SEL-UNI-cd366922-6
0.204
MAK-UNK-af83ef51-16
0.203
MAK-UNK-1cb0e944-11
0.202
WIL-LEE-23e8b574-5
0.202
MAR-TRE-ebcc4ad6-33
0.202
KEI-TRE-fa9ada3e-12
0.202
MIH-UNI-e573136b-5
0.202
NIC-BIO-ec630548-4
0.200
MAK-UNK-7264f48c-6
0.200
JAN-GHE-1d98ec1c-1
0.200
MAK-UNK-5e88aa6a-3
0.198
MAK-UNK-31051d4e-5
0.198
DAV-CRI-de95a6f4-1
0.198
MAK-UNK-e4a48a85-11
0.198
JON-UIO-82a15e73-1
0.198
SAD-SAT-bc31ec01-1
0.198
JOR-UNI-61e7b1d5-24
0.197
MAR-TRE-dab8f6ea-17
0.197
MAK-UNK-e4a48a85-6
0.196
JAN-GHE-fd8d85a5-8
0.196
MAK-UNK-6435e6c2-3
0.196
AND-UNI-23ac02e4-1
0.195
WIL-UNI-1faa9b10-49
0.195
NAU-LAT-42d4957e-3
0.195
MAK-UNK-5e88aa6a-6
0.194
KIM-UNI-7d12df64-1
0.194
JAN-GHE-fd8d85a5-10
0.194
MAK-UNK-1cb0e944-1
0.194