Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1 |
MW: | 420.14 |
Fraction sp3: | 0.19 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 93.01 |
cLogP: | 3.47 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-c59291d4-2
RAL-THA-4a5dabff-2
0.739
ALP-POS-c59291d4-2
0.717
RAL-THA-4a5dabff-3
0.674
ALP-POS-c59291d4-4
0.659
ALP-POS-d2866bdf-1
0.656
RAL-THA-4a5dabff-1
0.655
PET-UNK-b75fdf9f-1
0.652
RUT-UNI-630c5802-27
0.642
ROB-IMP-e811baff-1
0.635
ALP-POS-bad7201a-5
0.634
PET-UNK-1901c25b-2
0.628
ALP-POS-c0c213c9-6
0.621
RUT-UNI-630c5802-24
0.621
RUT-UNI-630c5802-26
0.621
ALP-POS-c59291d4-1
0.617
ALP-POS-c59291d4-3
0.610
RAL-THA-4a5dabff-7
0.600
RUT-UNI-630c5802-1
0.588
MAT-POS-ffe83904-1
0.585
ALP-POS-6d04362c-3
0.580
ALP-POS-6d04362c-4
0.580
PET-UNK-b75fdf9f-2
0.562
RUT-UNI-630c5802-25
0.541
RUT-UNI-630c5802-18
0.536
ALP-POS-bad7201a-14
0.535
ALP-POS-87c86d55-2
0.534
RUT-UNI-630c5802-20
0.525
RUT-UNI-630c5802-21
0.525
ALP-POS-75715966-5
0.525
RUT-UNI-630c5802-17
0.520
RUT-UNI-630c5802-19
0.515
RUT-UNI-630c5802-22
0.515
EDJ-MED-06d94977-1
0.490
HOL-KAN-828c7b64-1
0.482
ALP-POS-87c86d55-1
0.475
ALP-POS-6d04362c-1
0.469
CHO-MSK-00c5269a-1
0.466
ALP-POS-bad7201a-15
0.466
CHO-MSK-00c5269a-3
0.466
ALP-POS-6d04362c-2
0.466
RAL-THA-4a5dabff-6
0.463
RUT-UNI-630c5802-23
0.462
OLG-UNK-911c2067-1
0.456
ALP-POS-75715966-1
0.454
DAR-DIA-093892e4-5
0.453
MAD-UNK-b1ea4171-1
0.453
MAD-UNK-84a4f939-1
0.453
CHO-MSK-00c5269a-2
0.453
DAR-DIA-093892e4-7
0.451
ALP-POS-c0c213c9-15
0.448
RAL-THA-4a5dabff-5
0.448
MAT-POS-06036648-3
0.444
DAR-DIA-093892e4-11
0.439
RAL-THA-d07c7800-1
0.436
DAR-DIA-093892e4-1
0.436
DAR-DIA-093892e4-9
0.436
RUT-UNI-630c5802-9
0.435
PET-UNK-7374c256-2
0.433
PET-UNK-1901c25b-3
0.433
DAR-DIA-093892e4-12
0.431
RUT-UNI-630c5802-5
0.430
DAR-DIA-093892e4-8
0.429
ALP-POS-7c842ab8-1
0.423
RAL-THA-4a5dabff-4
0.422
DAR-DIA-093892e4-2
0.420
ALP-POS-8ed8d9ec-7
0.419
PET-UNK-7374c256-1
0.419
ALP-POS-6d04362c-5
0.417
CHO-MSK-00c5269a-4
0.416
CHO-MSK-00c5269a-5
0.416
DAR-DIA-093892e4-3
0.414
DAR-DIA-093892e4-6
0.414
MAR-LAB-ca4662a6-7
0.413
ALP-POS-c0c213c9-18
0.413
DAR-DIA-093892e4-4
0.412
EDJ-MED-06d94977-2
0.410
RAL-THA-d07c7800-3
0.410
DAR-DIA-093892e4-10
0.404
AAR-POS-8a4e0f60-1
0.400
RAL-THA-d07c7800-6
0.400
ALP-POS-bad7201a-9
0.398
PET-UNK-b75fdf9f-3
0.396
RAL-THA-d07c7800-2
0.395
RAL-THA-d07c7800-4
0.395
MAT-POS-06036648-4
0.393
MAT-POS-06036648-5
0.393
RAL-THA-d07c7800-5
0.391
AAR-POS-8a4e0f60-7
0.391
MAT-POS-06036648-1
0.387
UNK-UNK-2ede4078-81
0.381
AAR-POS-8a4e0f60-8
0.381
UNK-UNK-2ede4078-94
0.379
RUT-UNI-630c5802-13
0.378
HOL-KAN-47917554-1
0.371
MAT-POS-3b92565d-14
0.370
MAT-POS-bfb445d4-1
0.370
BEN-DND-02317c5c-12
0.370
BEN-DND-61647d40-12
0.370
UNK-UNK-2ede4078-29
0.370
WIL-UNI-2e73223c-2
0.368