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(Br)c1 |
MW: | 603.12 |
Fraction sp3: | 0.62 |
HBA: | 7 |
HBD: | 5 |
Rotatable Bonds: | 11 |
TPSA: | 171.13 |
cLogP: | 2.23 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Sulfonic acid
Filter9_metal
carbamate, CBZ Protected
carbamate include di-substitued N
aryl bromide
S/PO3 groups
Sulfonic acid
Long aliphatic chain
Dipeptide
sulphates
NIC-UNK-21c5e845-2
0.812
NIC-UNK-21c5e845-3
0.650
JOH-MSK-46727e7b-1
0.608
NIC-UNK-21c5e845-4
0.577
JOH-MSK-8ad0fd05-1
0.411
OLE-CAR-5b17bec5-10
0.403
OLE-CAR-5b17bec5-8
0.338
SIM-TAK-0ea87db9-1
0.336
OLE-CAR-5b17bec5-9
0.319
YUN-WES-58b0dbae-1
0.305
DAV-SYG-f22c749d-9
0.295
JAN-GHE-86445305-2
0.295
JIA-UNI-9972d268-2
0.288
ALP-POS-c59291d4-7
0.288
YUN-WES-58b0dbae-3
0.284
JAN-GHE-f375bf5b-1
0.281
YUN-WES-58b0dbae-5
0.280
HUB-UNK-9845d277-12
0.280
YUN-WES-64c64eb2-5
0.280
YUN-WES-58b0dbae-4
0.279
YUN-WES-64c64eb2-1
0.276
YUN-WES-58b0dbae-2
0.276
HUB-UNK-9845d277-11
0.276
YUN-WES-58b0dbae-8
0.273
YUN-WES-64c64eb2-6
0.273
DAV-SYG-f22c749d-12
0.272
JIA-UNI-9972d268-1
0.270
YUN-WES-64c64eb2-4
0.270
DAV-SYG-f22c749d-7
0.270
YUN-WES-58b0dbae-9
0.270
MAR-LAB-ff9967db-1
0.269
FAR-UNI-a04c1544-1
0.268
JIM-PRI-216d613d-1
0.263
FAR-UNI-124f5ee8-1
0.263
HUB-UNK-9845d277-8
0.262
HUB-UNK-9845d277-10
0.262
YUN-WES-58b0dbae-10
0.262
YUN-WES-64c64eb2-3
0.262
DAV-SYG-f22c749d-4
0.261
HUB-UNK-9845d277-9
0.261
YUN-WES-64c64eb2-2
0.261
YUN-WES-58b0dbae-7
0.261
DAV-SYG-f22c749d-6
0.258
YUN-WES-85ecc354-1
0.255
YUN-WES-58b0dbae-6
0.255
MAR-LAB-ff9967db-2
0.254
PRA-FNM-579d1514-1
0.252
HUB-UNK-9845d277-7
0.247
DAV-SYG-f22c749d-10
0.245
YIA-UNI-f2fa0570-1
0.244
JOO-IND-9269dfbd-2
0.241
MAT-POS-0bc33984-1
0.239
HUB-UNK-9845d277-6
0.238
MAT-POS-bfefc3ea-3
0.236
BAR-COM-4e090d3a-19
0.235
NIM-UNI-bb9030bf-10
0.235
HUB-UNK-9845d277-5
0.230
FAR-UNI-9a76d7b5-1
0.228
AAR-POS-fca48359-12
0.228
BAR-COM-0f94fc3d-3
0.227
JIG-UNK-11bede03-1
0.227
JIG-UNK-11bede03-3
0.227
BAR-COM-4e090d3a-63
0.226
MAD-FNM-699002a3-1
0.224
MIC-UNK-4c7b8ba7-1
0.219
MAK-UNK-b2c98f02-1
0.219
ASH-UNK-40b46b30-13
0.218
ALP-POS-90e38439-2
0.218
MAT-POS-500ca5bf-2
0.218
MED-UNK-e6e8ef8a-1
0.218
MIC-UNK-42806bd5-1
0.218
BOW-UNK-ca7e31b7-1
0.218
SHA-THE-408e7524-5
0.217
MAK-UNK-194150d3-11
0.216
RAY-UNI-5365d7e5-1
0.216
ARI-TAT-5792557e-28
0.216
JUL-TUD-06b2044f-65
0.214
JAG-UCB-ef2c0e8e-2
0.211
MAK-UNK-b2c98f02-3
0.211
WAR-XCH-bdd24732-13
0.211
UNK-CYC-68f84b31-75
0.211
MAK-UNK-b2c98f02-5
0.209
JOO-IND-9269dfbd-1
0.209
JAN-GHE-83b26c96-12
0.209
ALP-POS-8b8a49e1-8
0.209
NIM-UNI-bb9030bf-11
0.208
JAN-GHE-76def03c-3
0.207
JAN-GHE-86445305-3
0.206
ALP-POS-e980f4ea-13
0.206
MAK-UNK-01147c51-7
0.205
MAR-TRE-4b834d9a-17
0.205
KRI-MAR-d2e3ef86-1
0.203
MAD-UNK-4169353f-1
0.203
MAD-UNK-3bd48932-1
0.203
MAD-UNK-1cc096ab-1
0.203
MAD-UNK-d7ec037c-1
0.203
MAD-UNK-d7ec037c-3
0.203
KEI-TRE-fa9ada3e-19
0.203
MAT-POS-bfefc3ea-2
0.202
ZAC-WAB-d55a3c2e-2
0.202