Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C |
MW: | 458.12 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 103.16 |
cLogP: | 3.17 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Activated double bonds (3)
Filter88_ene_sulfone
THO-SYG-98fc3427-7
0.798
THO-SYG-98fc3427-5
0.756
THO-SYG-98fc3427-6
0.677
THO-SYG-98fc3427-8
0.532
MAK-UNK-752736de-1
0.482
THO-SYG-98fc3427-9
0.475
MAK-UNK-7c9d1431-15
0.443
AAR-POS-0daf6b7e-7
0.414
THO-SYG-98fc3427-10
0.408
THO-SYG-98fc3427-2
0.404
THO-SYG-98fc3427-11
0.400
PET-SGC-f147f0b6-1
0.396
AAR-POS-0daf6b7e-8
0.393
AAR-POS-0daf6b7e-1
0.386
THO-SYG-98fc3427-1
0.376
MAK-UNK-ec98eaf6-37
0.371
PAU-UNI-52c0427f-1
0.364
BRU-LEF-ae0885ba-1
0.364
DAR-DIA-fb20be43-4
0.364
NIR-THE-0d6461ce-6
0.363
SAL-INS-1c7a5a55-7
0.359
SAL-INS-1c7a5a55-9
0.358
MAK-UNK-516d8086-5
0.356
MAK-UNK-516d8086-20
0.352
MAK-UNK-ec98eaf6-22
0.352
MAK-UNK-516d8086-13
0.352
SAL-INS-1c7a5a55-10
0.352
GAB-REV-df64cf17-19
0.349
MAK-UNK-516d8086-3
0.349
MAK-UNK-942dcb71-2
0.344
JAN-GHE-fd8d85a5-6
0.340
SAL-INS-1c7a5a55-8
0.340
FAB-NA_-a0010840-1
0.339
JAN-GHE-fd8d85a5-1
0.337
JAN-GHE-fd8d85a5-5
0.337
TRY-UNI-1fd04853-1
0.337
PET-SGC-175e168c-1
0.337
MAK-UNK-516d8086-19
0.336
FAB-NA_-a0010840-2
0.333
JAN-GHE-fd8d85a5-4
0.333
MAK-UNK-516d8086-21
0.330
MAK-UNK-516d8086-9
0.330
BEN-DND-362d364a-6
0.330
PET-SGC-90aed325-1
0.330
GAB-REV-df64cf17-1
0.327
PET-SGC-39d74636-2
0.327
JAN-UNI-2e92c4b1-3
0.327
PET-SGC-9a4d8c0f-1
0.326
MAK-UNK-c74072e5-5
0.319
JAN-UNI-2e92c4b1-4
0.316
FAB-NA_-a0010840-3
0.315
JAN-UNI-2e92c4b1-5
0.313
GAB-REV-df64cf17-9
0.308
MAK-UNK-942dcb71-1
0.306
MAK-UNK-c74072e5-3
0.306
MAK-UNK-516d8086-10
0.300
NIR-THE-0d6461ce-7
0.299
JAN-GHE-4287bd1a-7
0.295
MAK-UNK-516d8086-25
0.295
SEL-UNI-49ab05bd-2
0.294
TRY-UNI-1fd04853-2
0.292
PET-SGC-0f1d26ed-1
0.291
PAU-WEI-f734c343-3
0.291
HAN-NEW-5f56c3bc-5
0.291
GAB-REV-df64cf17-21
0.290
JOR-UNI-61e7b1d5-19
0.289
BEN-DND-362d364a-3
0.289
PET-SGC-34dcf0dc-1
0.286
SAD-SAT-cefd50cc-10
0.278
JAN-GHE-fd8d85a5-11
0.276
GAB-REV-df64cf17-15
0.275
MAK-UNK-516d8086-11
0.274
GAB-REV-df64cf17-17
0.274
MAK-UNK-ec98eaf6-15
0.272
MAK-UNK-516d8086-17
0.272
JAR-IMP-ed466bb3-18
0.269
JOR-UNI-61e7b1d5-1
0.269
MED-COV-4280ac29-34
0.267
JAN-GHE-4287bd1a-8
0.266
JOR-UNI-61e7b1d5-21
0.264
MAK-UNK-ec98eaf6-23
0.263
GAB-REV-df64cf17-11
0.263
MAK-UNK-516d8086-1
0.261
JOR-UNI-61e7b1d5-13
0.260
NIR-THE-ed286faa-2
0.260
SEL-UNI-8426c22c-1
0.259
LIZ-THE-7023c732-2
0.257
DAR-DIA-fb20be43-5
0.257
GAB-REV-df64cf17-16
0.257
JOR-UNI-61e7b1d5-23
0.254
MAK-UNK-516d8086-7
0.252
MAK-UNK-ec98eaf6-21
0.252
SAD-SAT-9a6c5cf3-8
0.252
JOR-UNI-61e7b1d5-15
0.248
GAB-REV-df64cf17-10
0.248
MAK-UNK-516d8086-32
0.248
DAR-DIA-fb20be43-1
0.248
JOR-UNI-61e7b1d5-6
0.246
JOR-UNI-61e7b1d5-29
0.246
JOR-UNI-61e7b1d5-27
0.244