Molecular Properties | |
SMILES: | COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)cc1 |
MW: | 505.596 |
Fraction sp3: | 0.26 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 101.74 |
cLogP: | 4.85122 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Hetero_hetero
DRA-CSI-3ab97369-3
0.826
DRA-CSI-3ab97369-1
0.822
DRA-CSI-3ab97369-2
0.753
DRA-CSI-3ab97369-6
0.727
DRA-CSI-7ec17797-1
0.636
DRA-CSI-0a78d9ba-1
0.630
DRA-CSI-0a78d9ba-2
0.624
DRA-CSI-0a78d9ba-3
0.621
DRA-CSI-7ec17797-13
0.615
DRA-CSI-0a78d9ba-4
0.606
DRA-CSI-7ec17797-2
0.606
DRA-CSI-7ec17797-12
0.600
DRA-CSI-7ec17797-14
0.600
DRA-CSI-3ab97369-5
0.596
DRA-CSI-3ab97369-7
0.589
DRA-CSI-0a78d9ba-6
0.514
DRA-CSI-3ab97369-4
0.475
DRA-CSI-0a78d9ba-10
0.449
DRA-CSI-0a78d9ba-5
0.448
DRA-CSI-7ec17797-16
0.446
DRA-CSI-0a78d9ba-7
0.445
DRA-CSI-0a78d9ba-9
0.444
DRA-CSI-7ec17797-17
0.444
DRA-CSI-7ec17797-15
0.438
DRA-CSI-0a78d9ba-8
0.430
DRA-CSI-0a78d9ba-12
0.430
DRA-CSI-0a78d9ba-11
0.423
KEI-TRE-d5e2018a-38
0.389
DRA-CSI-3ab97369-8
0.384
DRA-CSI-3ab97369-9
0.377
MAR-TRE-f6f5f473-23
0.352
MAT-POS-b5746674-56
0.351
MAT-POS-b5746674-55
0.348
SIM-SYN-3099a863-1
0.343
KEI-TRE-d5e2018a-73
0.342
DRA-CSI-7ec17797-18
0.336
DRA-CSI-3ab97369-11
0.333
MAR-TRE-d0525fbf-90
0.333
MAK-UNK-009ebe36-3
0.330
MAR-TRE-74c6519b-66
0.328
DRA-CSI-3ab97369-10
0.328
SAD-SAT-2fd372d1-9
0.324
DRA-CSI-3ab97369-12
0.320
MAR-TRE-2fd8122f-29
0.315
MAR-TRE-2fd8122f-33
0.314
MAR-TRE-fd17a9b8-2
0.307
ANT-OPE-7824651a-1
0.305
MAR-TRE-2fd8122f-19
0.304
DRA-CSI-7ec17797-4
0.300
SIM-SYN-3099a863-2
0.291
MAK-UNK-7c9d1431-17
0.290
MAR-TRE-6a44bbf2-68
0.286
AAR-POS-d2a4d1df-27
0.286
MAR-LAB-efb042c5-5
0.286
MAR-TRE-fd17a9b8-50
0.282
MAR-TRE-fd17a9b8-92
0.281
SAD-SAT-9a6c5cf3-2
0.281
MAR-TRE-fd17a9b8-47
0.280
MAR-TRE-fd17a9b8-100
0.280
MAT-POS-b5746674-21
0.280
MAT-POS-b5746674-57
0.280
HIR-FOR-a67ea703-1
0.276
DRA-CSI-0a78d9ba-15
0.273
DRA-CSI-0a78d9ba-13
0.270
MAR-TRE-fd17a9b8-4
0.270
SIM-SYN-3099a863-3
0.270
DRA-CSI-0a78d9ba-16
0.269
MAR-TRE-2fd8122f-6
0.267
UNK-UNK-2ede4078-100
0.262
MAR-TRE-04c86cea-17
0.261
MAR-TRE-fd17a9b8-22
0.261
MAR-TRE-fd17a9b8-56
0.261
MAR-TRE-a9136c7b-64
0.259
SAD-SAT-135344c3-5
0.259
MAR-TRE-04c86cea-35
0.259
LON-WEI-120e5cf5-19
0.257
MAR-TRE-3e4e6814-54
0.256
LON-WEI-120e5cf5-1
0.255
AAR-POS-f650c5f2-4
0.255
AAR-POS-5507155c-2
0.255
LON-WEI-120e5cf5-17
0.255
MAR-LAB-ff9967db-22
0.254
GIA-UNK-595fac82-4
0.252
MAR-TRE-fd17a9b8-74
0.252
MAR-TRE-74c6519b-56
0.252
KEI-TRE-d5e2018a-88
0.252
GIA-UNK-5ec6c2b8-4
0.250
SAD-SAT-1f400d17-2
0.250
MAR-LAB-ff9967db-29
0.248
WAR-XCH-b72a1bbc-43
0.248
MAR-TRE-a3327163-95
0.248
MAR-TRE-6a44bbf2-89
0.248
MAT-POS-b5746674-30
0.246
DAN-MCD-0c04f563-1
0.246
LON-WEI-120e5cf5-2
0.246
ALE-MCD-4ac17b19-1
0.246
MAR-TRE-2fd8122f-55
0.244
MAR-TRE-2fd8122f-59
0.244
MAR-TRE-2fd8122f-64
0.244
MAR-TRE-c317dd82-78
0.244