Molecular Properties | |
SMILES: | COc1ccc(N(Cc2cccs2)C(=O)Cn2c(=O)cnc3ccccc32)cc1 |
MW: | 405.11 |
Fraction sp3: | 0.14 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 64.43 |
cLogP: | 3.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Order Status | |
Shipped: | 2021-05-26 |
Filter82_pyridinium
ALP-POS-bad7201a-5
0.413
CHO-MSK-00c5269a-2
0.380
MAT-POS-ffe83904-1
0.336
BAR-COM-4e090d3a-32
0.336
PET-UNK-7374c256-1
0.333
ALP-POS-8ed8d9ec-7
0.333
AAR-POS-8a4e0f60-8
0.325
ALP-POS-bad7201a-4
0.300
DAR-DIA-093892e4-3
0.299
ALP-POS-d2866bdf-1
0.297
DAR-DIA-093892e4-5
0.296
OLG-UNK-911c2067-1
0.295
ALP-POS-c59291d4-4
0.292
PET-UNK-b75fdf9f-1
0.291
ALP-POS-8ed8d9ec-10
0.291
DAR-DIA-093892e4-4
0.289
RAL-THA-4a5dabff-2
0.287
PET-UNK-1901c25b-2
0.287
ALP-POS-c59291d4-2
0.286
ALP-POS-6d04362c-4
0.286
PET-UNK-1901c25b-3
0.286
PET-UNK-7374c256-2
0.286
ALP-POS-87c86d55-1
0.286
RUT-UNI-630c5802-26
0.284
RUT-UNI-630c5802-24
0.284
ALP-POS-c0c213c9-6
0.284
MAR-TRE-6a44bbf2-2
0.284
RAL-THA-4a5dabff-8
0.281
RUT-UNI-630c5802-27
0.280
ALP-POS-c59291d4-1
0.278
ALP-POS-c0c213c9-1
0.278
ROB-IMP-e811baff-1
0.277
AAR-POS-8a4e0f60-11
0.276
MAR-LAB-ff9967db-40
0.276
RAL-THA-4a5dabff-1
0.275
ALP-POS-6d04362c-1
0.275
ALP-POS-87c86d55-2
0.275
DAR-DIA-093892e4-9
0.275
RAL-THA-4a5dabff-3
0.274
AAR-POS-8a4e0f60-3
0.272
MAR-TRE-f6f5f473-64
0.271
CHO-MSK-00c5269a-1
0.270
ALP-POS-bad7201a-15
0.270
ALP-POS-6d04362c-2
0.270
ALP-POS-8ed8d9ec-2
0.270
CHO-MSK-00c5269a-3
0.270
MAR-LAB-ca4662a6-8
0.269
DAR-DIA-093892e4-12
0.269
MAR-TRE-74c6519b-97
0.269
ALP-POS-bad7201a-14
0.267
ALP-POS-75715966-1
0.267
DAR-DIA-093892e4-6
0.267
MAR-TRE-4b834d9a-7
0.266
DAR-DIA-093892e4-7
0.265
ALP-POS-6d04362c-5
0.265
AAR-POS-8a4e0f60-7
0.265
MAR-TRE-04c86cea-66
0.264
ALP-POS-6d04362c-3
0.264
DAR-DIA-093892e4-1
0.264
UNK-UNK-2ede4078-29
0.264
MAR-TRE-4b834d9a-40
0.264
ALP-POS-75715966-5
0.263
ALP-POS-c0c213c9-18
0.263
MAR-TRE-04c86cea-29
0.261
MAR-TRE-04c86cea-23
0.261
CHO-MSK-00c5269a-4
0.260
MAR-TRE-b77b7921-44
0.260
MAR-LAB-ff9967db-10
0.259
ALP-POS-a3de0cb1-15
0.259
ALP-POS-c59291d4-3
0.258
UNK-UNK-2ede4078-94
0.257
ALP-POS-64a710fa-2
0.257
ALP-POS-c0c213c9-15
0.256
MAR-TRE-f6f5f473-5
0.256
RUT-UNI-630c5802-1
0.256
ALP-POS-7c842ab8-1
0.254
RUT-UNI-630c5802-25
0.254
WIL-UNI-5578df48-5
0.252
MAR-TRE-4b834d9a-39
0.252
MAD-UNK-b1ea4171-1
0.252
MAD-UNK-84a4f939-1
0.252
DAR-DIA-093892e4-11
0.252
MAR-TRE-f6f5f473-60
0.252
DAR-DIA-093892e4-2
0.252
MAR-LAB-ff9967db-27
0.252
MAR-TRE-f6f5f473-15
0.250
ALP-POS-8ed8d9ec-3
0.250
WIL-UNI-2e73223c-2
0.250
DAR-DIA-093892e4-8
0.250
RUT-UNI-630c5802-9
0.250
MAR-TRE-d0525fbf-15
0.248
MAR-TRE-f6f5f473-57
0.248
UNK-UNK-2ede4078-72
0.248
MAR-TRE-4b834d9a-96
0.248
PET-UNK-b75fdf9f-3
0.248
MAR-LAB-ff9967db-12
0.246
BAR-COM-4e090d3a-1
0.246
MAR-TRE-4b834d9a-61
0.246
MAR-TRE-4b834d9a-37
0.246
RAL-THA-d07c7800-6
0.246