Molecular Properties | |
SMILES: | O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)OCc1cccc(Cl)c1 |
MW: | 559.18 |
Fraction sp3: | 0.62 |
HBA: | 7 |
HBD: | 5 |
Rotatable Bonds: | 11 |
TPSA: | 171.13 |
cLogP: | 2.12 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Sulfonic acid
carbamate, CBZ Protected
carbamate include di-substitued N
S/PO3 groups
Sulfonic acid
Long aliphatic chain
Dipeptide
sulphates
NIC-UNK-21c5e845-1
0.812
NIC-UNK-21c5e845-3
0.650
JOH-MSK-46727e7b-1
0.624
NIC-UNK-21c5e845-4
0.577
JOH-MSK-8ad0fd05-1
0.423
OLE-CAR-5b17bec5-10
0.414
OLE-CAR-5b17bec5-8
0.348
SIM-TAK-0ea87db9-1
0.346
OLE-CAR-5b17bec5-9
0.329
MAT-POS-0bc33984-1
0.321
YUN-WES-58b0dbae-1
0.305
JAN-GHE-86445305-2
0.304
MAT-POS-500ca5bf-2
0.301
ALP-POS-90e38439-2
0.301
MIC-UNK-42806bd5-1
0.301
MIC-UNK-4c7b8ba7-1
0.299
JIA-UNI-9972d268-2
0.298
YUN-WES-58b0dbae-3
0.293
JIA-UNI-9972d268-1
0.292
YUN-WES-58b0dbae-5
0.289
ALP-POS-c59291d4-7
0.288
DAV-SYG-f22c749d-9
0.287
HUB-UNK-9845d277-12
0.280
YUN-WES-64c64eb2-5
0.280
YUN-WES-58b0dbae-4
0.279
MAR-LAB-ff9967db-1
0.278
YUN-WES-58b0dbae-2
0.276
YUN-WES-64c64eb2-1
0.276
ALP-POS-8b8a49e1-8
0.275
YUN-WES-58b0dbae-8
0.273
YUN-WES-64c64eb2-6
0.273
JAN-GHE-f375bf5b-1
0.272
DAV-SYG-f22c749d-12
0.272
YUN-WES-58b0dbae-10
0.270
YUN-WES-64c64eb2-3
0.270
YUN-WES-64c64eb2-4
0.270
DAV-SYG-f22c749d-7
0.270
YUN-WES-58b0dbae-9
0.270
FAR-UNI-a04c1544-1
0.268
HUB-UNK-9845d277-11
0.268
MIC-UNK-8373f97b-4
0.263
JIM-PRI-216d613d-1
0.263
FAR-UNI-124f5ee8-1
0.263
HUB-UNK-9845d277-8
0.262
HUB-UNK-9845d277-10
0.262
MIC-UNK-42806bd5-2
0.262
ALP-POS-8b8a49e1-5
0.262
ALP-POS-90e38439-3
0.262
YUN-WES-58b0dbae-7
0.261
YUN-WES-64c64eb2-2
0.261
DAV-SYG-f22c749d-6
0.258
PET-UNK-f92d7c0c-1
0.257
PET-UNK-f92d7c0c-6
0.257
YUN-WES-85ecc354-1
0.255
YUN-WES-58b0dbae-6
0.255
ALP-POS-8b8a49e1-7
0.255
MAT-POS-0bc33984-2
0.255
NIC-BIO-a68395b7-4
0.254
MIC-UNK-8373f97b-5
0.254
ALP-POS-3fc1724e-8
0.254
MAR-LAB-ff9967db-2
0.254
DAV-SYG-f22c749d-4
0.253
HUB-UNK-9845d277-9
0.253
ALP-POS-3b848b35-4
0.252
MIC-UNK-c66144cb-3
0.252
RAY-UNI-5365d7e5-1
0.252
PRA-FNM-579d1514-1
0.252
MIC-UNK-fc94cdb5-1
0.250
NIM-UNI-b87c0f72-2
0.248
NIM-UNI-b87c0f72-1
0.248
JIN-POS-6dc588a4-20
0.248
PET-UNK-bbe8d7ff-1
0.248
HUB-UNK-9845d277-7
0.247
HUB-UNK-9845d277-5
0.247
MAT-POS-bfefc3ea-3
0.246
ADA-UNI-f8e79267-8
0.246
DAV-SYG-f22c749d-10
0.245
ADA-UNI-f8e79267-7
0.244
MAT-UCB-93f6aed8-2
0.242
JOR-UNI-2fc98d0b-12
0.242
RUB-POS-1325a9ea-23
0.241
VLA-UCB-1dbca3b4-1
0.241
NAU-LAT-a5c7d7cb-13
0.241
ALP-POS-90e38439-1
0.241
JOO-IND-9269dfbd-2
0.241
HUB-UNK-9845d277-6
0.238
MAK-UNK-b2c98f02-1
0.238
FAR-UNI-9a76d7b5-1
0.238
AAR-POS-fca48359-12
0.238
MIC-UNK-d935700b-2
0.237
ARI-TAT-5792557e-28
0.237
TAT-ENA-80bfd3e5-14
0.236
ALP-POS-3fc1724e-5
0.236
YIA-UNI-f2fa0570-1
0.235
RUB-POS-1325a9ea-7
0.235
ADA-UNI-f8e79267-11
0.235
BAR-COM-4e090d3a-19
0.235
NIM-UNI-bb9030bf-10
0.235
JUL-TUD-06b2044f-65
0.235
SAD-SAT-7d5528d9-6
0.234