Molecular Properties | |
SMILES: | CC(=O)N(c1ccccc1)c1nc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1 |
MW: | 467.07 |
Fraction sp3: | 0.05 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 146.25 |
cLogP: | 3.02 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3669290956 |
trisub_bis_act_olefin
conjugated nitrile group
Acrylonitriles
Activated double bonds (1)
Filter85_keto_acrylonitrile
vinyl michael acceptor1
Michael acceptor 6
MAR-TRE-a3327163-68
0.289
MAR-TRE-f5c2d31c-72
0.267
MAR-TRE-1c920f6f-95
0.266
JOH-SUS-bab12148-1
0.261
MAR-TRE-1c920f6f-19
0.261
MAR-TRE-14ce9fd6-7
0.261
MAT-POS-b5746674-77
0.260
IAN-BAS-0ac8c25d-1
0.256
MAR-TRE-14ce9fd6-6
0.256
MAK-UNK-f0bfc2e0-1
0.252
MAR-TRE-a3327163-57
0.250
JAC-SHE-fc18d444-1
0.248
WAR-XCH-b6889685-40
0.241
WIL-UNI-5578df48-6
0.237
AAR-POS-0daf6b7e-45
0.236
JOH-UNI-c7afdb96-16
0.232
JOH-UNI-c7afdb96-17
0.232
SAD-SAT-89668ff1-4
0.229
WAR-XCH-b6889685-39
0.229
CHR-SOS-363cfb78-8
0.229
WAR-XCH-b6889685-29
0.228
MAT-POS-fa06b69f-5
0.227
TAT-ENA-80bfd3e5-36
0.227
WAR-XCH-b6889685-42
0.227
WAR-XCH-b6889685-58
0.226
UNK-UNK-2ede4078-81
0.226
JOH-MR_-42fa5481-6
0.226
CHR-SOS-363cfb78-4
0.225
DAR-DIA-fc970077-9
0.224
JAN-GHE-1d98ec1c-9
0.224
WIL-UNI-5578df48-2
0.221
LIZ-THE-57c545eb-1
0.221
MAR-TRE-04c86cea-19
0.220
WAR-XCH-b6889685-62
0.219
MAK-UNK-30aad1f1-17
0.217
MAT-POS-b5746674-55
0.216
CHR-SOS-70e4c98a-11
0.216
JOH-UNI-c7afdb96-2
0.216
WIL-UNI-5578df48-5
0.215
CHR-SOS-7098f804-15
0.214
MAR-TRE-2fd8122f-59
0.214
KEI-TRE-d5e2018a-81
0.213
WAR-XCH-b6889685-61
0.212
SAD-SAT-f25ee457-8
0.211
WAR-XCH-b72a1bbc-8
0.211
RAL-THA-d07c7800-2
0.211
RUT-UNI-630c5802-12
0.211
RAL-THA-d07c7800-4
0.211
CHR-SOS-1f323c23-12
0.211
WAR-XCH-b6889685-50
0.210
MAT-POS-b5746674-56
0.210
WAR-XCH-b6889685-59
0.210
WAR-XCH-b6889685-31
0.210
RAL-THA-d07c7800-5
0.209
MAR-TRE-f6f5f473-80
0.209
WAR-XCH-b6889685-10
0.209
GAB-REV-70cc3ca5-3
0.209
GAB-REV-df64cf17-17
0.209
MAR-TRE-d0525fbf-55
0.208
DRE-WAB-9b73098a-1
0.208
WAR-XCH-b72a1bbc-12
0.208
EDJ-MED-8698005e-1
0.208
JAN-GHE-1d98ec1c-10
0.208
WAR-XCH-b6889685-30
0.208
SAD-SAT-135344c3-5
0.207
WAR-XCH-b6889685-38
0.207
RUT-UNI-630c5802-3
0.206
LON-WEI-1908424e-12
0.206
WAR-XCH-b72a1bbc-49
0.206
WAR-XCH-b6889685-64
0.206
EMI-TUK-a58865cc-1
0.205
TAM-UNI-c140e31a-13
0.205
CHR-SOS-70e4c98a-2
0.205
RAL-THA-b9d6aec1-3
0.205
MAT-POS-7dfc56d9-1
0.205
WAR-XCH-b6889685-54
0.204
WAR-XCH-b72a1bbc-43
0.204
JAR-IMP-ed466bb3-13
0.204
BEN-BAS-2a7c309d-1
0.203
WAR-XCH-b72a1bbc-13
0.203
RUT-UNI-630c5802-8
0.203
WAR-XCH-b6889685-56
0.202
JAN-GHE-1d98ec1c-7
0.202
LON-WEI-b8d98729-4
0.202
MAR-TRE-92684b97-25
0.202
WAR-XCH-b6889685-41
0.202
MAK-UNK-1cb0e944-10
0.202
WAR-XCH-b6889685-51
0.202
BEN-DND-031a96cc-7
0.202
MAR-TRE-2fd8122f-5
0.202
TAT-ENA-80bfd3e5-23
0.200
SID-UNK-90efdc9b-2
0.200
WIL-UNI-5578df48-1
0.200
WAR-XCH-b6889685-57
0.200
CHR-SOS-363cfb78-6
0.200
WAR-XCH-b6889685-63
0.200
WAR-XCH-b6889685-26
0.200
WAR-XCH-b72a1bbc-14
0.200
WAR-XCH-b72a1bbc-21
0.200
WAR-XCH-b6889685-25
0.200