Molecular Properties | |
SMILES: | C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O |
MW: | 425.06 |
Fraction sp3: | 0.14 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 79.37 |
cLogP: | 3.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
Activated haloaromatics
triple_bond
PET-UNK-5ad1c31a-8
1.000
PET-UNK-5ad1c31a-1
0.841
PET-UNK-5ad1c31a-7
0.841
MIC-UNK-54748b58-1
0.734
ALP-POS-a577c8a2-2
0.703
ALP-POS-a577c8a2-3
0.676
EDJ-MED-e9a22d5d-1
0.606
PET-UNK-4d432d33-1
0.606
PET-UNK-4d432d33-5
0.606
PET-UNK-022eab87-1
0.585
LUO-POS-868e8996-13
0.573
LUO-POS-868e8996-14
0.573
MIC-UNK-91acba05-3
0.573
MAT-POS-66a736cf-1
0.573
EDJ-MED-e18764cb-2
0.561
BEN-DND-d6f8d3c6-1
0.561
ALP-POS-a577c8a2-1
0.561
MAT-POS-af1eef35-3
0.561
MAR-UCB-6ab2ec87-6
0.557
BEN-DND-f2e727cd-6
0.556
MAT-POS-dd3ad2b5-1
0.556
RAL-THA-ee48ba5f-5
0.553
MIC-UNK-54748b58-3
0.552
MIC-UNK-54748b58-4
0.551
PET-UNK-4d432d33-2
0.549
PET-UNK-4d432d33-6
0.549
PET-UNK-162c14b2-1
0.549
MAT-POS-61f37a1a-12
0.549
MIC-UNK-91acba05-2
0.545
EDJ-MED-eb111c00-1
0.545
MAT-POS-dd3ad2b5-2
0.545
MAT-POS-dd3ad2b5-4
0.545
MAT-POS-24589f88-3
0.545
PET-UNK-9b23ef84-2
0.545
MAT-POS-24589f88-2
0.545
MAT-POS-4223bc15-17
0.544
MAT-POS-4223bc15-6
0.544
RAL-THA-6e4c80cf-2
0.543
MAT-POS-4223bc15-20
0.543
EDJ-MED-12c4873b-3
0.538
MAR-UCB-6ab2ec87-7
0.535
EDJ-MED-c40d95bc-2
0.534
EDJ-MED-eb111c00-3
0.534
MAT-POS-4223bc15-25
0.534
MAT-POS-4223bc15-21
0.534
MIC-UNK-482af05e-3
0.533
EDJ-MED-fa7708b3-1
0.533
RAL-THA-ee48ba5f-1
0.533
MAT-POS-dd3ad2b5-3
0.529
RAL-THA-6e4c80cf-1
0.529
MAT-POS-4223bc15-19
0.529
CLI-TLC-3a13eaf2-1
0.528
MIC-UNK-482af05e-1
0.528
MAT-POS-4223bc15-24
0.528
RAL-THA-a9c31980-1
0.528
LUO-POS-868e8996-3
0.528
LUO-POS-868e8996-4
0.528
ALP-POS-d054b76b-1
0.525
PET-UNK-f860268d-5
0.524
PET-UNK-f860268d-2
0.524
MAT-POS-8293a91a-4
0.524
MAT-POS-8293a91a-5
0.524
MAT-POS-4223bc15-23
0.524
MIC-UNK-482af05e-2
0.524
MAT-POS-4223bc15-26
0.524
MAT-POS-4223bc15-27
0.524
MAT-POS-5cd9ea36-17
0.523
MAR-UCB-6ab2ec87-1
0.520
MAT-POS-4223bc15-18
0.519
BRU-THA-d60fe444-1
0.519
MAT-POS-4223bc15-35
0.519
RAL-THA-ee48ba5f-4
0.519
EDJ-MED-eb111c00-4
0.519
MAT-UNK-35705829-1
0.519
EDJ-MED-eb111c00-2
0.519
PET-UNK-c0891748-4
0.515
PET-UNK-c0891748-10
0.515
PET-UNK-1b92fa34-1
0.515
MAT-POS-dd3ad2b5-5
0.514
MAT-POS-4223bc15-1
0.514
MAT-POS-4223bc15-3
0.514
MAT-POS-4223bc15-22
0.514
ALP-POS-b3e0acc5-1
0.514
JOH-UNI-ededfdb6-1
0.514
PET-UNK-5ad1c31a-12
0.514
PET-UNK-af70882d-4
0.514
PET-UNK-5ad1c31a-6
0.514
PET-UNK-5ad1c31a-4
0.514
PET-UNK-5ad1c31a-10
0.514
VLA-UNK-5b0345c3-3
0.513
MIC-UNK-482af05e-4
0.509
MAT-POS-4223bc15-2
0.509
PET-UNK-d61f3ea6-2
0.509
ALP-POS-d054b76b-3
0.509
MAT-POS-5cd9ea36-2
0.509
MAT-POS-4223bc15-15
0.509
MAT-POS-4223bc15-28
0.509
RAL-THA-5e0a6f1a-1
0.509
MAT-POS-4223bc15-33
0.509
MAT-POS-4223bc15-5
0.509