Molecular Properties | |
SMILES: | CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1 |
MW: | 517.449 |
Fraction sp3: | 0.3 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 96.6 |
cLogP: | 3.0926 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Filter9_metal
aryl bromide
KEI-UNI-85a52787-3
0.766
KEI-UNI-85a52787-1
0.758
KEI-UNI-85a52787-9
0.650
KEI-UNI-85a52787-8
0.604
KEI-UNI-85a52787-4
0.577
KEI-UNI-85a52787-10
0.566
KEI-UNI-85a52787-5
0.561
KEI-UNI-85a52787-7
0.523
KEI-UNI-85a52787-6
0.519
NIM-UNI-363644a0-1
0.390
DAR-DIA-fb20be43-9
0.371
MAK-UNK-10799360-14
0.336
JAN-GHE-1d98ec1c-1
0.333
MIH-UNI-6b9ca91a-9
0.321
HEI-REL-0c990a45-4
0.315
MIH-UNI-e573136b-4
0.315
DAR-DIA-fb20be43-12
0.309
SAD-SAT-f25ee457-7
0.306
MIH-UNI-e573136b-2
0.305
NIM-UNI-b87c0f72-3
0.302
NIM-UNI-b87c0f72-4
0.302
JAN-GHE-1d98ec1c-5
0.299
SIM-DEM-5935bd74-3
0.298
HEI-REL-0c990a45-2
0.296
NIM-UNI-7ba87d62-1
0.291
SIM-DEM-5935bd74-1
0.291
PET-SGC-85e821e4-2
0.291
MIC-UNK-460e637d-3
0.285
CHR-UNK-b46452fc-1
0.281
CHR-UNK-e061132b-1
0.281
SAD-SAT-f25ee457-8
0.278
SEL-UNI-cd366922-7
0.275
NIM-UNI-363644a0-2
0.275
HEI-REL-0c990a45-1
0.270
DAR-DIA-caba39e3-10
0.270
NIM-UNI-02269248-3
0.265
MAK-UNK-de9577cf-5
0.263
TAM-UNI-c140e31a-12
0.263
MAK-UNK-9a6be56d-2
0.262
MAK-UNK-af83ef51-17
0.262
TAM-UNI-c140e31a-14
0.261
MIH-UNI-e573136b-3
0.258
LON-WEI-b8d98729-4
0.257
JAN-GHE-1d98ec1c-9
0.257
JAN-GHE-1d98ec1c-7
0.257
ALE-MCD-4ac17b19-1
0.257
MAK-UNK-bae89c02-3
0.256
TAM-UNI-c140e31a-13
0.256
TAM-UNI-c140e31a-1
0.256
JAN-GHE-1d98ec1c-2
0.255
JAN-GHE-1d98ec1c-3
0.255
NIR-THE-0d6461ce-4
0.254
MAR-TRE-dab8f6ea-28
0.254
WIL-LEE-23e8b574-7
0.252
PED-UNI-89deb5c9-1
0.252
TAM-UNI-c140e31a-7
0.252
MAR-TRE-2fd8122f-5
0.252
DAR-DIA-3e9bbd81-9
0.252
SAD-SAT-135344c3-3
0.250
DAR-DIA-3e9bbd81-10
0.250
CHA-MCP-85291e1d-2
0.250
TAM-UNI-c140e31a-6
0.250
MIH-UNI-e573136b-5
0.250
SIM-SYN-3099a863-3
0.248
AUS-ARG-7cfdce8f-2
0.248
DRR-IMP-38dce17f-4
0.248
PET-SGC-59809fea-1
0.246
MAT-POS-90fd5f68-11
0.246
AMI-CSI-2ea5bed6-9
0.246
WIL-LEE-23e8b574-4
0.245
JUL-TUD-06b2044f-72
0.244
SAD-SAT-135344c3-1
0.244
NIR-THE-0d6461ce-5
0.243
JUL-TUD-06b2044f-126
0.243
JAN-GHE-1d98ec1c-4
0.243
MAR-TRE-2fd8122f-37
0.243
MAK-UNK-af83ef51-15
0.242
MIC-UNK-460e637d-1
0.242
SAD-SAT-c989feaa-9
0.242
BEN-DND-6de5dfa0-17
0.241
BEN-DND-6de5dfa0-27
0.241
JAN-GHE-1d98ec1c-10
0.241
TAM-UNI-c140e31a-9
0.241
PEI-IMP-ca0b2813-1
0.240
SAD-SAT-f25ee457-2
0.240
SAM-UNK-2684b532-8
0.239
STU-CHA-464c0256-1
0.239
KEI-TRE-d5e2018a-10
0.239
JAN-GHE-fd8d85a5-1
0.239
JAN-GHE-1d98ec1c-8
0.239
AND-UNI-23ac02e4-1
0.238
AVI-UNI-70b60925-2
0.237
JUL-TUD-06b2044f-128
0.237
JOO-PER-58e158bd-1
0.237
MAK-UNK-f0bfc2e0-2
0.237
MAK-UNK-9a6be56d-30
0.236
MAK-UNK-9a6be56d-29
0.236
MIH-UNI-e573136b-12
0.236
TAM-UNI-d1c3dd9f-3
0.236
NIR-THE-c331be7a-5
0.236