Molecular Properties | |
SMILES: | CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1 |
MW: | 369.918 |
Fraction sp3: | 0.53 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 52.65 |
cLogP: | 1.6624 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
thioester
Aliphatic long chain
thioester
Thiocarboxylic acids and their derivatives
reactive_carbonyls
MAK-UNK-176ca439-3
1.000
AAR-POS-d2a4d1df-24
0.559
JOH-UNI-0e1753c1-3
0.544
HYO-UNK-49a60884-1
0.544
AAR-POS-d2a4d1df-35
0.544
MED-COV-4280ac29-15
0.544
DRR-IMP-38dce17f-2
0.507
JOK-SYG-18591e8f-1
0.507
MAT-POS-ee51dedd-1
0.480
DRR-IMP-38dce17f-3
0.456
MAK-UNK-7c9d1431-24
0.456
MAK-UNK-176ca439-2
0.455
MAK-UNK-7c9d1431-14
0.442
MAK-UNK-849bee6c-14
0.437
MAK-UNK-849bee6c-3
0.435
TAM-UNI-d1c3dd9f-12
0.430
MAK-UNK-849bee6c-15
0.430
MAK-UNK-7c9d1431-29
0.429
MAK-UNK-849bee6c-4
0.427
MAK-UNK-849bee6c-7
0.424
SAD-SAT-5b1897b2-5
0.423
MED-COV-4280ac29-1
0.423
MAK-UNK-849bee6c-13
0.419
DRR-IMP-38dce17f-4
0.419
MAK-UNK-849bee6c-9
0.419
MAK-UNK-3c359d2a-1
0.418
MAK-UNK-176ca439-4
0.418
MAK-UNK-849bee6c-16
0.411
MAK-UNK-849bee6c-6
0.407
MAK-UNK-af83ef51-20
0.406
MAK-UNK-7c9d1431-16
0.405
MAR-TRE-6a44bbf2-54
0.405
MAK-UNK-849bee6c-17
0.404
DRR-IMP-38dce17f-6
0.403
PAU-UNI-8cdd41c7-1
0.403
TAM-UNI-d1c3dd9f-6
0.402
MAK-UNK-e4a48a85-7
0.402
MAR-LAB-ca4662a6-2
0.400
MAK-UNK-10dfa458-45
0.400
MAK-UNK-849bee6c-12
0.396
MAK-UNK-af83ef51-1
0.395
SAD-SAT-581007d4-2
0.395
MAK-UNK-849bee6c-8
0.394
AAR-POS-0daf6b7e-13
0.392
DRR-IMP-38dce17f-1
0.392
MAK-UNK-212f693e-8
0.392
LON-WEI-8f408cad-7
0.392
MAK-UNK-849bee6c-5
0.391
MAK-UNK-af83ef51-21
0.390
MAK-UNK-6ca90168-13
0.390
JOH-UNI-23d9e1b1-1
0.390
MAK-UNK-e4a48a85-8
0.388
JOH-UNI-0e1753c1-1
0.388
DRR-IMP-38dce17f-7
0.387
MAK-UNK-6ca90168-14
0.387
MAK-UNK-7c9d1431-28
0.387
MAK-UNK-7c9d1431-18
0.386
MED-COV-4280ac29-25
0.384
MAK-UNK-af83ef51-19
0.382
JOH-UNI-0e1753c1-2
0.382
STE-KUL-2e0d2e88-7
0.381
SEL-UNI-cd366922-6
0.378
SAD-SAT-581007d4-7
0.377
SAD-SAT-581007d4-1
0.377
JIA-UNI-93b03cae-1
0.377
MAK-UNK-7c9d1431-20
0.377
MAT-POS-2db6411e-2
0.377
PAU-UNI-19862c28-1
0.376
DAR-DIA-fb20be43-8
0.376
MAK-UNK-849bee6c-19
0.375
MAK-UNK-e4a48a85-18
0.375
TAM-UNI-d1c3dd9f-19
0.372
SEL-UNI-cd366922-7
0.372
STE-UNK-13e151dd-1
0.372
TAM-UNI-d1c3dd9f-5
0.371
MAK-UNK-6ca90168-15
0.368
LON-WEI-8f408cad-5
0.368
DRR-IMP-38dce17f-5
0.368
AAR-POS-0daf6b7e-17
0.368
MED-COV-4280ac29-8
0.368
MED-COV-4280ac29-19
0.367
SAD-SAT-581007d4-4
0.366
MED-COV-4280ac29-33
0.366
WIL-LEE-23e8b574-3
0.366
HYO-UNK-50298ba0-1
0.365
SEL-UNI-cd366922-8
0.365
MED-COV-4280ac29-24
0.364
MAK-UNK-7c9d1431-21
0.362
AHN-SAT-de2502ba-15
0.362
MAK-UNK-849bee6c-2
0.361
MAK-UNK-af83ef51-10
0.360
TAM-UNI-d1c3dd9f-16
0.360
MAK-UNK-10dfa458-44
0.360
ANT-STE-dbb91f63-2
0.359
JAN-GHE-1d98ec1c-8
0.357
MAK-UNK-10dfa458-43
0.357
TAM-UNI-d1c3dd9f-13
0.356
NEH-REV-107bcf72-5
0.354
DAV-CRI-d1e0885a-1
0.354
NIR-THE-0d6461ce-1
0.354