Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C |
MW: | 472.13 |
Fraction sp3: | 0.35 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 103.16 |
cLogP: | 3.36 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Activated double bonds (3)
Filter88_ene_sulfone
THO-SYG-98fc3427-6
0.791
THO-SYG-98fc3427-4
0.756
THO-SYG-98fc3427-7
0.670
THO-SYG-98fc3427-9
0.542
THO-SYG-98fc3427-8
0.475
MAK-UNK-752736de-1
0.471
MAK-UNK-7c9d1431-15
0.433
THO-SYG-98fc3427-11
0.406
AAR-POS-0daf6b7e-7
0.404
GAB-REV-df64cf17-1
0.400
THO-SYG-98fc3427-10
0.400
THO-SYG-98fc3427-1
0.398
PET-SGC-90aed325-1
0.396
THO-SYG-98fc3427-2
0.396
BEN-DND-362d364a-6
0.396
AAR-POS-0daf6b7e-8
0.385
AAR-POS-0daf6b7e-1
0.378
PET-SGC-9a4d8c0f-1
0.378
BRU-LEF-ae0885ba-1
0.370
PAU-UNI-52c0427f-1
0.370
DAR-DIA-fb20be43-4
0.370
SAL-INS-1c7a5a55-9
0.364
MAK-UNK-516d8086-25
0.361
GAB-REV-df64cf17-21
0.359
NIR-THE-0d6461ce-6
0.356
SAL-INS-1c7a5a55-7
0.352
MAK-UNK-ec98eaf6-37
0.352
BEN-DND-362d364a-3
0.347
JAN-GHE-fd8d85a5-6
0.346
MAK-UNK-ec98eaf6-22
0.346
SAL-INS-1c7a5a55-10
0.345
JAN-GHE-fd8d85a5-1
0.343
MAK-UNK-942dcb71-2
0.337
FAB-NA_-a0010840-1
0.333
PET-SGC-175e168c-1
0.330
TRY-UNI-1fd04853-1
0.330
JAN-GHE-fd8d85a5-5
0.330
FAB-NA_-a0010840-2
0.328
JAN-GHE-fd8d85a5-4
0.327
SAL-INS-1c7a5a55-8
0.321
FAB-NA_-a0010840-3
0.320
JAN-UNI-2e92c4b1-3
0.320
PET-SGC-39d74636-2
0.320
NIR-THE-0d6461ce-7
0.318
PET-SGC-f147f0b6-1
0.316
GAB-REV-df64cf17-9
0.314
MAK-UNK-c74072e5-5
0.314
MAK-UNK-c74072e5-3
0.301
MAK-UNK-516d8086-5
0.300
MAK-UNK-942dcb71-1
0.300
MAK-UNK-516d8086-13
0.297
JAN-UNI-2e92c4b1-4
0.297
MAK-UNK-516d8086-3
0.295
GAB-REV-df64cf17-19
0.295
JAN-UNI-2e92c4b1-5
0.294
JAN-GHE-4287bd1a-7
0.290
TRY-UNI-1fd04853-2
0.287
PET-SGC-0f1d26ed-1
0.286
HAN-NEW-5f56c3bc-5
0.286
PAU-WEI-f734c343-3
0.286
MAK-UNK-516d8086-20
0.286
JOR-UNI-61e7b1d5-19
0.285
MAK-UNK-516d8086-19
0.283
JAN-GHE-fd8d85a5-11
0.283
GAB-REV-df64cf17-17
0.280
PET-SGC-34dcf0dc-1
0.280
MAK-UNK-516d8086-9
0.277
MAK-UNK-516d8086-21
0.277
SEL-UNI-49ab05bd-2
0.276
JAR-IMP-ed466bb3-18
0.275
MED-COV-4280ac29-34
0.273
JAN-GHE-4287bd1a-8
0.273
SAD-SAT-cefd50cc-10
0.273
JOR-UNI-61e7b1d5-21
0.270
GAB-REV-df64cf17-15
0.270
DAR-DIA-fb20be43-5
0.264
JOR-UNI-61e7b1d5-1
0.264
GAB-REV-df64cf17-22
0.263
MAK-UNK-516d8086-10
0.261
MAK-UNK-ec98eaf6-23
0.259
GAB-REV-df64cf17-11
0.259
MAK-UNK-ec98eaf6-15
0.258
NIR-THE-ed286faa-2
0.256
DAR-DIA-fb20be43-1
0.255
SEL-UNI-8426c22c-1
0.254
GAB-REV-df64cf17-16
0.252
JOR-UNI-61e7b1d5-23
0.250
SEL-UNI-49ab05bd-1
0.248
SAD-SAT-9a6c5cf3-8
0.248
MAK-UNK-ec98eaf6-21
0.248
MAK-UNK-516d8086-7
0.248
JOR-UNI-61e7b1d5-13
0.246
JOR-UNI-61e7b1d5-15
0.244
GAB-REV-df64cf17-10
0.244
MAK-UNK-516d8086-32
0.243
MAR-TRE-92684b97-69
0.243
MAR-UNI-9d4da90d-2
0.242
JOR-UNI-61e7b1d5-6
0.242
JOR-UNI-61e7b1d5-29
0.242
DAR-DIA-fb20be43-3
0.241