Molecular Properties | |
SMILES: | CCNc1ccc(C#N)cc1CCNS(C)(=O)=O |
MW: | 267.354 |
Fraction sp3: | 0.42 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 81.99 |
cLogP: | 1.08178 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Hetero_hetero
ROB-UNI-b2e39629-1
1.000
PET-SGC-90aed325-1
0.500
BEN-DND-362d364a-6
0.500
ANT-DIA-b7f58f21-9
0.493
KIM-UNI-7d12df64-2
0.429
DAR-DIA-fb20be43-3
0.419
ROB-UNI-b2e39629-3
0.408
PET-SGC-0ecb2cfe-1
0.392
MAK-UNK-516d8086-31
0.390
WAR-XCH-6eb0722e-1
0.383
MAK-UNK-ec98eaf6-21
0.383
SCO-VAN-260d9628-4
0.383
MAK-UNK-516d8086-4
0.380
ANT-DIA-b7f58f21-3
0.373
ROB-UNI-b2e39629-10
0.362
MAK-UNK-27459e11-8
0.359
ROB-UNI-b2e39629-5
0.358
IND-SYN-aa221fbf-1
0.350
IND-SYN-2c708b29-5
0.350
MAK-UNK-27459e11-7
0.349
PET-SGC-0f1d26ed-2
0.342
PET-SGC-85e821e4-2
0.329
SIM-DEM-5935bd74-1
0.329
AAR-POS-d2a4d1df-1
0.328
JAN-GHE-fd8d85a5-7
0.324
ELE-IMP-dfb36048-5
0.319
WAR-XCH-6eb0722e-3
0.318
ANT-DIA-b7f58f21-2
0.312
MAR-UNI-9d4da90d-2
0.309
JAN-GHE-fd8d85a5-9
0.308
MAK-UNK-27459e11-10
0.304
SIM-DEM-f31d0e65-1
0.300
MAD-FNM-74857450-1
0.299
ANT-DIA-b7f58f21-1
0.297
MAK-UNK-27459e11-9
0.297
PET-SGC-6062269a-1
0.296
TRY-UNI-1fd04853-3
0.295
MAR-UNI-9ca61fdc-1
0.293
ROB-UNI-b2e39629-2
0.292
ANT-DIA-b7f58f21-7
0.292
MAK-UNK-27459e11-15
0.290
ASH-UNK-40b46b30-6
0.287
ANT-DIA-b7f58f21-5
0.286
TAM-UNI-d1c3dd9f-18
0.284
GAB-REV-df64cf17-9
0.284
WAR-XCH-79d12f6e-11
0.282
MAK-UNK-27459e11-16
0.281
WAR-XCH-6eb0722e-5
0.279
AAR-POS-d2a4d1df-5
0.279
PET-SGC-0f1d26ed-1
0.278
WAR-XCH-6eb0722e-4
0.276
DUN-NEW-f8ce3686-10
0.275
JAN-GHE-fd8d85a5-8
0.275
CAL-AMP-9edebd8f-1
0.275
ELE-IMP-dfb36048-2
0.275
BEN-DND-362d364a-9
0.273
SER-UNI-985a0e14-1
0.271
ROB-UNI-b2e39629-9
0.271
WAR-XCH-79d12f6e-2
0.269
PET-SGC-9a4d8c0f-1
0.268
LIZ-THE-7023c732-2
0.267
MAK-UNK-148caf23-5
0.267
ANT-DIA-b7f58f21-6
0.267
IND-SYN-2c708b29-4
0.266
JAN-GHE-6413aaf8-7
0.264
PET-SGC-708ec5d8-1
0.263
SAD-SAT-24589cd1-3
0.262
GAB-REV-df64cf17-1
0.262
SIM-DEM-5935bd74-2
0.257
JOH-MEM-4bb7e4cc-1
0.256
DUN-NEW-f8ce3686-12
0.256
MAT-GIT-deadff56-1
0.256
HAN-NEW-5f56c3bc-2
0.256
GAB-REV-df64cf17-17
0.256
ELE-IMP-dfb36048-4
0.256
PET-SGC-85e821e4-1
0.253
MAR-TRE-92684b97-69
0.253
ROB-UNI-b2e39629-4
0.253
BEN-DND-362d364a-8
0.253
SIM-DEM-265738e1-1
0.253
TAM-UNI-c140e31a-15
0.253
PET-SGC-f818f65b-1
0.253
SAM-UNK-903735bd-2
0.253
JAN-GHE-fd8d85a5-4
0.253
JON-UIO-066ce08b-10
0.253
TAM-UNI-d1c3dd9f-17
0.253
ELE-IMP-dfb36048-1
0.253
ELE-IMP-dfb36048-3
0.250
MAK-UNK-516d8086-26
0.250
JOR-UNI-61e7b1d5-1
0.250
MAK-UNK-8145c7a0-10
0.250
MAK-UNK-c44f4be0-3
0.247
SAD-SAT-cefd50cc-10
0.247
GAB-REV-df64cf17-21
0.247
PET-SGC-175e168c-1
0.244
NIR-THE-0d6461ce-7
0.244
TRY-UNI-1fd04853-1
0.244
MAK-UNK-516d8086-16
0.244
MAR-TRE-fffca54f-13
0.244
JAN-UNI-2e92c4b1-4
0.244