Molecular Properties | |
SMILES: | CC(C)n1ncc2cc(NC(=O)[C@H]3CCS(=O)(=O)C3)cnc21 |
MW: | 322.11 |
Fraction sp3: | 0.5 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 93.95 |
cLogP: | 1.39 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
UNK-UNK-2ede4078-71
0.528
MAR-TRE-67513f76-78
0.455
MAR-TRE-4b834d9a-90
0.432
MAR-TRE-b77b7921-67
0.398
MAR-TRE-7f7bb9f0-4
0.268
UNK-UNK-2ede4078-100
0.267
MAR-TRE-67513f76-17
0.264
MAR-TRE-7f7bb9f0-2
0.263
MAR-TRE-9c797165-75
0.261
MAR-TRE-c317dd82-58
0.253
NJA-MAN-b8640440-43
0.250
MAR-TRE-67513f76-57
0.250
MAR-TRE-7f7bb9f0-64
0.247
JAG-UCB-c61058a9-13
0.245
NJA-MAN-b8640440-46
0.245
NJA-MAN-b8640440-49
0.242
MAR-TRE-3e4e6814-52
0.242
MAR-TRE-7f7bb9f0-86
0.242
NJA-MAN-b8640440-25
0.240
NJA-MAN-00c90aa2-72
0.240
MAR-TRE-9c797165-24
0.240
MAR-TRE-67513f76-43
0.240
UNK-UNK-2ede4078-73
0.239
MAR-TRE-f6f5f473-87
0.238
MAR-TRE-67513f76-95
0.237
MAR-TRE-9c797165-77
0.236
MAR-TRE-67513f76-83
0.235
JAG-UCB-c61058a9-5
0.235
NJA-MAN-b8640440-9
0.235
MAR-TRE-2fd8122f-44
0.235
MAR-TRE-7f7bb9f0-67
0.235
PET-UNK-2c6614b6-1
0.234
MAR-TRE-7f7bb9f0-66
0.234
MAR-TRE-7f7bb9f0-43
0.233
JUL-TUD-06b2044f-11
0.233
NJA-MAN-00c90aa2-36
0.233
MAR-TRE-04c86cea-94
0.233
MAR-TRE-9c797165-43
0.233
NJA-MAN-00c90aa2-40
0.233
MAR-TRE-2fd8122f-28
0.232
NJA-MAN-b8640440-34
0.232
MAR-TRE-d0525fbf-10
0.232
AAR-POS-f650c5f2-4
0.232
LON-WEI-120e5cf5-17
0.232
AAR-POS-5507155c-2
0.232
LON-WEI-120e5cf5-1
0.232
MAR-TRE-67513f76-41
0.231
JAG-SYN-9c2cd0bd-5
0.231
MAR-TRE-d0525fbf-53
0.231
MAR-TRE-4b834d9a-56
0.230
MAR-TRE-04c86cea-85
0.228
NJA-MAN-b8640440-6
0.227
NJA-MAN-b9fb953f-6
0.227
NJA-MAN-00c90aa2-68
0.227
NJA-MAN-b8640440-42
0.227
NJA-MAN-00c90aa2-32
0.227
SID-ELM-b654bfa2-8
0.226
MAR-TRE-67513f76-67
0.226
MAK-UNK-c97f7c8f-2
0.226
NJA-MAN-00c90aa2-57
0.224
NJA-MAN-00c90aa2-61
0.224
NJA-MAN-b8640440-41
0.223
NJA-MAN-00c90aa2-38
0.223
NAU-LAT-8502cac5-16
0.223
MAR-TRE-f6f5f473-67
0.223
NJA-MAN-00c90aa2-20
0.223
MAR-TRE-67513f76-70
0.223
MAR-TRE-74c6519b-66
0.223
NJA-MAN-b9fb953f-4
0.222
NJA-MAN-b8640440-47
0.222
NJA-MAN-00c90aa2-16
0.222
NJA-MAN-00c90aa2-44
0.222
MAR-TRE-67513f76-89
0.222
NJA-MAN-00c90aa2-31
0.221
NJA-MAN-00c90aa2-69
0.221
NJA-MAN-00c90aa2-27
0.221
NJA-MAN-00c90aa2-67
0.221
MAR-TRE-67513f76-36
0.221
NJA-MAN-00c90aa2-53
0.220
NJA-MAN-b8640440-8
0.220
NJA-MAN-b8640440-45
0.220
NJA-MAN-b8640440-7
0.220
MAR-TRE-7f7bb9f0-21
0.220
MAR-TRE-a9136c7b-99
0.220
MAR-TRE-74c6519b-85
0.220
EDJ-MED-93390d0c-2
0.219
NJA-MAN-00c90aa2-51
0.219
MAR-TRE-b77b7921-72
0.219
MAR-TRE-7f7bb9f0-75
0.219
KEI-TRE-d5e2018a-73
0.219
NJA-MAN-b8640440-44
0.219
MAR-TRE-7f7bb9f0-98
0.219
MAR-TRE-85681e92-76
0.218
MAR-TRE-67513f76-75
0.218
PET-UNK-b78139fa-1
0.218
MIC-UNK-f2576da4-1
0.218
NJA-MAN-b8640440-19
0.218
MAR-TRE-9c797165-79
0.218
MAR-TRE-74c6519b-49
0.218
NJA-MAN-00c90aa2-47
0.217