Molecular Properties | |
SMILES: | N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cscn1 |
MW: | 371.465 |
Fraction sp3: | 0.14 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 56.99 |
cLogP: | 4.22438 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
conjugated nitrile group
Acrylonitriles
AAR-POS-0daf6b7e-14
RAI-NOV-a7d52b4a-5
0.707
REN-UFA-aaaed2d6-1
0.500
RAI-NOV-a7d52b4a-2
0.494
REN-UFA-aaaed2d6-4
0.463
AAR-POS-0daf6b7e-14
0.458
SAD-SAT-1f400d17-9
0.457
REN-UFA-aaaed2d6-2
0.440
JAR-IMP-ed466bb3-8
0.438
REN-UFA-aaaed2d6-3
0.433
JAR-IMP-ed466bb3-7
0.426
JAR-IMP-ed466bb3-13
0.424
JAR-IMP-ed466bb3-3
0.421
REN-UFA-aaaed2d6-6
0.421
RAI-NOV-2f6a9876-6
0.406
REN-UFA-aaaed2d6-5
0.392
RAI-NOV-a7d52b4a-1
0.369
JAR-IMP-ed466bb3-4
0.365
RAI-NOV-a7d52b4a-3
0.356
JAR-IMP-ed466bb3-9
0.353
JAR-IMP-ed466bb3-12
0.351
JAR-IMP-ed466bb3-6
0.345
JAR-IMP-ed466bb3-1
0.342
NIR-THE-c331be7a-2
0.340
JAR-IMP-ed466bb3-2
0.340
MIH-UNI-e573136b-10
0.337
MAK-UNK-702fb7d3-20
0.336
NIR-THE-c331be7a-1
0.333
DAR-DIA-caba39e3-1
0.333
MAK-UNK-702fb7d3-18
0.331
JAR-IMP-ed466bb3-16
0.330
MAK-UNK-702fb7d3-17
0.326
MAK-UNK-702fb7d3-21
0.326
WAR-XCH-b72a1bbc-22
0.321
MAK-UNK-702fb7d3-3
0.321
MAK-UNK-702fb7d3-1
0.321
MAK-UNK-702fb7d3-2
0.321
NIR-THE-c331be7a-6
0.320
MAK-UNK-702fb7d3-19
0.315
DAR-DIA-caba39e3-2
0.307
DAV-SYG-f22c749d-5
0.307
TAM-UNI-d1c3dd9f-3
0.306
NIR-THE-c331be7a-5
0.306
MIH-UNI-e573136b-12
0.306
JAR-IMP-ed466bb3-17
0.306
JAR-IMP-ed466bb3-5
0.305
THO-SYG-4e0386bb-1
0.303
SAL-INS-1c7a5a55-2
0.301
JAR-IMP-ed466bb3-14
0.298
WAR-XCH-b72a1bbc-13
0.292
DAV-SYG-f22c749d-4
0.292
SAL-INS-1c7a5a55-1
0.290
MIH-UNI-e573136b-15
0.286
IND-SYN-6c8299e8-3
0.283
DAR-DIA-caba39e3-12
0.281
MIH-UNI-e573136b-9
0.280
NIR-THE-c331be7a-4
0.280
TAM-UNI-d1c3dd9f-10
0.279
TAM-UNI-d1c3dd9f-7
0.278
DOU-UNK-b5326f8f-14
0.278
SAL-INS-1c7a5a55-5
0.275
DAR-DIA-caba39e3-13
0.273
DAR-DIA-caba39e3-7
0.271
DAR-DIA-caba39e3-8
0.271
DAV-CRI-3fe943ba-1
0.270
MAK-UNK-702fb7d3-14
0.270
JOH-MSK-2d8052dc-1
0.269
DAV-CRI-3fe943ba-2
0.268
TAM-UNI-d1c3dd9f-8
0.265
MAK-UNK-702fb7d3-13
0.262
RAV-REL-e0cd5b56-1
0.262
DAV-CRI-1c77f7a9-3
0.259
DAR-DIA-caba39e3-6
0.256
TAM-UNI-d1c3dd9f-11
0.254
MAK-UNK-702fb7d3-9
0.254
JAN-LUN-04aedcc0-6
0.252
DAR-DIA-caba39e3-9
0.250
DAR-DIA-caba39e3-3
0.243
DAR-DIA-caba39e3-10
0.242
NIR-THE-c331be7a-3
0.240
DAR-DIA-caba39e3-4
0.240
MAK-UNK-702fb7d3-8
0.239
DAV-CRI-8c8dd668-1
0.239
DAV-CRI-1c77f7a9-7
0.239
MAK-UNK-702fb7d3-10
0.238
TRY-UNI-9f475305-12
0.236
DAR-DIA-caba39e3-5
0.236
KUS-THE-322b9b63-3
0.234
MAK-UNK-702fb7d3-12
0.232
SEA-TRI-078a8df3-1
0.232
MIH-UNI-e573136b-14
0.231
MIH-UNI-e573136b-11
0.231
DAV-CRI-1c77f7a9-1
0.230
MAT-POS-7174c657-3
0.226
JAV-UNI-4503e1e6-1
0.225
DAV-CRI-b7083e67-1
0.225
DAV-IMP-59dd6621-15
0.224
DAV-CRI-f4772df7-3
0.224
DAV-CRI-1c77f7a9-6
0.222
MIH-UNI-e573136b-13
0.222
MAK-UNK-702fb7d3-5
0.221