Molecular Properties | |
SMILES: | N#CCC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1 |
MW: | 455.968 |
Fraction sp3: | 0.58 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 105.98 |
cLogP: | 0.564480000000001 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Hetero_hetero
STU-CHA-6d5cfe2b-1
0.808
STU-CHA-128b80be-2
0.732
MAK-UNK-10799360-10
0.515
STU-CHA-6cae54d3-1
0.511
STU-CHA-7b3b91d5-1
0.431
MED-COV-4280ac29-37
0.418
STU-CHA-5350f95a-1
0.398
DAR-DIA-fb20be43-16
0.388
TAM-UNI-d1c3dd9f-1
0.388
TAM-UNI-d1c3dd9f-4
0.374
HYO-UNK-50298ba0-1
0.362
JAN-GHE-fd8d85a5-12
0.350
SEA-TRI-67e8f1c7-1
0.339
TAM-UNI-d1c3dd9f-17
0.337
KIM-UNI-7d12df64-1
0.333
ALP-POS-d7944b10-12
0.330
KIM-UNI-7d12df64-3
0.330
ALP-POS-d054b76b-7
0.325
TAM-UNI-d1c3dd9f-18
0.323
DAR-DIA-fb20be43-17
0.321
MAK-UNK-6ca90168-18
0.321
DAR-DIA-fb20be43-3
0.320
MAR-TRE-0fda4e82-52
0.319
MAK-UNK-10799360-12
0.319
ALP-POS-d054b76b-6
0.317
DAR-DIA-fb20be43-8
0.316
PAU-UNI-19862c28-1
0.316
PAU-UNI-52c0427f-1
0.313
DAR-DIA-fb20be43-4
0.313
BRU-LEF-ae0885ba-1
0.313
MIH-UNI-e573136b-5
0.312
DAR-DIA-fb20be43-18
0.309
ALP-POS-d054b76b-5
0.308
BOG-INS-bdba9cfb-1
0.307
DAR-DIA-fb20be43-6
0.304
SEL-UNI-cd366922-6
0.302
DAV-CRI-d1e0885a-2
0.301
DAR-DIA-fb20be43-9
0.298
MAK-UNK-7c9d1431-20
0.297
DAV-CRI-d1e0885a-1
0.295
SAD-SAT-5b1897b2-5
0.295
MAK-UNK-af83ef51-27
0.295
JOO-PER-58e158bd-1
0.294
DAV-CRI-d1e0885a-3
0.294
DAR-DIA-fb20be43-7
0.294
SAD-SAT-f25ee457-4
0.294
DAR-DIA-fb20be43-15
0.294
NEH-REV-107bcf72-5
0.293
DRR-IMP-38dce17f-8
0.293
ROB-UNI-b2e39629-11
0.291
MAK-UNK-7c9d1431-29
0.287
ALP-POS-d7944b10-9
0.286
HYO-UNK-49a60884-1
0.286
AAR-POS-d2a4d1df-35
0.286
JOH-UNI-0e1753c1-3
0.286
MED-COV-4280ac29-15
0.286
DAR-DIA-fb20be43-12
0.286
TAM-UNI-d1c3dd9f-12
0.286
MED-COV-4280ac29-35
0.284
JON-UIO-066ce08b-10
0.284
JUL-TUD-06b2044f-136
0.284
DAR-DIA-fb20be43-5
0.282
SAD-SAT-65574d3f-10
0.281
ALP-POS-d7944b10-13
0.281
DAR-DIA-fb20be43-2
0.280
MED-COV-4280ac29-31
0.278
AAR-POS-d2a4d1df-40
0.278
MAK-UNK-10dfa458-38
0.278
ALP-POS-6479a3a9-5
0.276
TAM-UNI-d1c3dd9f-6
0.276
TAM-UNI-d1c3dd9f-13
0.276
SCO-VAN-260d9628-4
0.275
TAM-UNI-d1c3dd9f-20
0.275
MAK-UNK-6ca90168-14
0.275
DRR-IMP-38dce17f-7
0.275
SAD-SAT-bc31ec01-1
0.275
MAT-POS-4e253971-2
0.275
ALP-POS-df536be7-2
0.274
ALP-POS-bb8a3193-1
0.274
JUL-TUD-06b2044f-74
0.274
JAN-GHE-fd8d85a5-1
0.273
DAR-DIA-fb20be43-1
0.272
SAD-SAT-f25ee457-2
0.270
STU-CHA-bc0a9883-1
0.270
NAU-LAT-f723e322-1
0.270
DAR-DIA-fb20be43-11
0.270
JOK-SYG-302da050-1
0.270
TAM-UNI-d1c3dd9f-19
0.270
KIM-UNI-7d12df64-2
0.270
PAU-UNI-8cdd41c7-1
0.270
MED-COV-4280ac29-24
0.269
WIL-LEE-1f71e281-1
0.269
SAD-SAT-581007d4-7
0.269
MAT-POS-2db6411e-2
0.269
SAD-SAT-581007d4-2
0.269
JIA-UNI-93b03cae-1
0.269
MAR-TRE-6a44bbf2-54
0.268
MAT-POS-ee51dedd-1
0.268
MAK-UNK-7c9d1431-16
0.268
ALP-POS-df536be7-3
0.268