Molecular Properties | |
SMILES: | COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 |
MW: | 378.12 |
Fraction sp3: | 0.15 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 60.25 |
cLogP: | 3.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-d2866bdf-1
0.785
PET-UNK-b75fdf9f-1
0.782
RAL-THA-4a5dabff-1
0.766
ALP-POS-c59291d4-4
0.765
PET-UNK-1901c25b-2
0.747
ALP-POS-c0c213c9-6
0.738
RUT-UNI-630c5802-24
0.738
RUT-UNI-630c5802-26
0.738
ALP-POS-c59291d4-1
0.735
RUT-UNI-630c5802-27
0.721
MAT-POS-ffe83904-1
0.720
ROB-IMP-e811baff-1
0.713
ALP-POS-c59291d4-2
0.705
ALP-POS-6d04362c-4
0.705
CHO-MSK-00c5269a-2
0.698
RAL-THA-4a5dabff-2
0.686
ALP-POS-6d04362c-3
0.685
RAL-THA-4a5dabff-3
0.679
ALP-POS-c59291d4-3
0.663
RUT-UNI-630c5802-1
0.656
RAL-THA-4a5dabff-8
0.634
RUT-UNI-630c5802-25
0.616
PET-UNK-b75fdf9f-2
0.614
RUT-UNI-630c5802-19
0.578
DAR-DIA-093892e4-3
0.568
RUT-UNI-630c5802-17
0.567
ALP-POS-6d04362c-1
0.563
DAR-DIA-093892e4-4
0.561
RUT-UNI-630c5802-20
0.554
RUT-UNI-630c5802-21
0.554
RUT-UNI-630c5802-18
0.549
RUT-UNI-630c5802-23
0.547
RUT-UNI-630c5802-22
0.543
DAR-DIA-093892e4-7
0.538
ALP-POS-6d04362c-2
0.538
CHO-MSK-00c5269a-3
0.538
CHO-MSK-00c5269a-1
0.538
ALP-POS-bad7201a-15
0.538
MAD-UNK-84a4f939-1
0.537
MAD-UNK-b1ea4171-1
0.537
ALP-POS-87c86d55-1
0.533
OLG-UNK-911c2067-1
0.527
DAR-DIA-093892e4-5
0.521
HOL-KAN-828c7b64-1
0.519
PET-UNK-1901c25b-3
0.516
PET-UNK-7374c256-2
0.516
ALP-POS-bad7201a-14
0.516
DAR-DIA-093892e4-1
0.515
ALP-POS-6d04362c-5
0.510
DAR-DIA-093892e4-12
0.510
DAR-DIA-093892e4-2
0.510
DAR-DIA-093892e4-11
0.505
DAR-DIA-093892e4-9
0.500
ALP-POS-8ed8d9ec-10
0.495
UNK-UNK-2ede4078-29
0.490
DAR-DIA-093892e4-8
0.490
CHO-MSK-00c5269a-4
0.490
DAR-DIA-093892e4-6
0.490
ALP-POS-87c86d55-2
0.485
ALP-POS-7c842ab8-1
0.485
RAL-THA-4a5dabff-5
0.485
PET-UNK-7374c256-1
0.484
ALP-POS-8ed8d9ec-7
0.484
PET-UNK-b75fdf9f-3
0.478
RUT-UNI-630c5802-5
0.476
CHO-MSK-00c5269a-5
0.476
DAR-DIA-093892e4-10
0.476
ALP-POS-75715966-5
0.475
UNK-UNK-2ede4078-94
0.473
RUT-UNI-630c5802-9
0.467
MAR-LAB-ca4662a6-7
0.452
WIL-UNI-2e73223c-2
0.448
ALP-POS-75715966-1
0.447
ALP-POS-c0c213c9-18
0.446
RAL-THA-4a5dabff-4
0.442
ALP-POS-c0c213c9-15
0.440
AAR-POS-8a4e0f60-8
0.437
AAR-POS-8a4e0f60-7
0.436
MAT-POS-06036648-2
0.431
EDJ-MED-06d94977-2
0.430
ALP-POS-bad7201a-9
0.430
UNK-UNK-2ede4078-81
0.427
MAT-POS-06036648-6
0.423
EDJ-MED-06d94977-1
0.421
RAL-THA-4a5dabff-7
0.421
ALP-POS-c0c213c9-3
0.415
ALP-POS-c0c213c9-5
0.414
ALP-POS-c0c213c9-12
0.413
UNK-UNK-2ede4078-66
0.413
MAT-POS-06036648-9
0.412
AAR-POS-8a4e0f60-6
0.406
RUT-UNI-630c5802-13
0.405
MAT-POS-06036648-1
0.404
AAR-POS-8a4e0f60-1
0.404
MAR-LAB-ff9967db-10
0.403
ALP-POS-c0c213c9-11
0.402
RAL-THA-d07c7800-1
0.402
RAL-THA-4a5dabff-6
0.402
MAR-LAB-ff9967db-27
0.400
MAR-LAB-ff9967db-12
0.397