Molecular Properties | |
SMILES: | COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21 |
MW: | 456.07 |
Fraction sp3: | 0.19 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 112.39 |
cLogP: | 2.9 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated haloaromatics
N-C-Hal or cyano methyl
cyanamide
PET-UNK-5ad1c31a-9
1.000
PET-UNK-5ad1c31a-4
0.851
PET-UNK-5ad1c31a-10
0.851
MIC-UNK-54748b58-2
0.784
PET-UNK-1abb40f2-2
0.719
PET-UNK-1abb40f2-4
0.719
PET-UNK-5ad1c31a-11
0.710
PET-UNK-5ad1c31a-5
0.710
PET-UNK-022eab87-2
0.639
PET-UNK-9bf1291a-5
0.631
MAT-POS-c88128cb-6
0.617
PET-UNK-5ad1c31a-6
0.613
PET-UNK-5ad1c31a-12
0.613
PET-UNK-4d432d33-4
0.607
PET-UNK-4d432d33-8
0.607
MAT-POS-c88128cb-7
0.600
PET-UNK-1abb40f2-1
0.598
PET-UNK-1abb40f2-3
0.598
MIC-UNK-ea4eb352-1
0.592
EDJ-MED-211392e3-1
0.592
LUO-POS-e3baa4d7-1
0.587
MAT-POS-c88128cb-3
0.587
MAT-POS-83f73d0a-4
0.581
MIK-ENA-d22671f7-1
0.579
MIK-ENA-e76e31f3-1
0.579
MAT-POS-e119ab4f-5
0.579
MIK-ENA-f5fe7855-1
0.579
LUO-POS-868e8996-1
0.579
LUO-POS-868e8996-2
0.579
MAT-POS-c88128cb-4
0.574
MAT-POS-c88128cb-5
0.569
LUO-POS-66f38ea0-1
0.569
PET-UNK-4d432d33-3
0.564
PET-UNK-4d432d33-7
0.564
MAT-POS-83f73d0a-3
0.563
PET-UNK-c0891748-3
0.562
PET-UNK-c0891748-9
0.562
PET-UNK-6e612674-6
0.552
PET-UNK-6e612674-14
0.552
PET-UNK-9bf1291a-3
0.552
EDJ-MED-b1cef252-1
0.551
MAT-POS-89bd6af1-4
0.551
ALP-POS-5290f14d-1
0.551
MAT-POS-83a7b0a0-1
0.551
PET-UNK-9bf1291a-1
0.551
MIC-UNK-ea4eb352-2
0.551
MAT-POS-89bd6af1-2
0.543
MAT-POS-83a7b0a0-2
0.543
EDJ-MED-b1cef252-2
0.543
PET-UNK-6da3dcd8-8
0.543
LUO-POS-3b937086-1
0.540
MAT-POS-c88128cb-8
0.540
PET-UNK-1b92fa34-5
0.538
PET-UNK-6e612674-13
0.536
PET-UNK-6e612674-5
0.536
PET-UNK-ad758083-5
0.536
PET-UNK-757f8bc8-1
0.534
PET-UNK-88d26eaf-1
0.532
EDJ-MED-cf877e1d-2
0.532
PET-UNK-757f8bc8-3
0.531
EDJ-MED-015fb6b4-1
0.531
PET-UNK-f360ae44-9
0.530
MAT-POS-c88128cb-9
0.530
MAT-POS-c88128cb-10
0.530
PET-UNK-f360ae44-1
0.530
PET-UNK-6da3dcd8-5
0.530
MIC-UNK-ea4eb352-5
0.528
PET-UNK-757f8bc8-4
0.526
PET-UNK-f360ae44-16
0.517
PET-UNK-f360ae44-8
0.517
MAR-UCB-6ab2ec87-3
0.514
PET-UNK-29afea89-2
0.514
EDJ-MED-d08626de-2
0.514
EDG-MED-0e5afe9d-3
0.514
EDJ-MED-d08626de-1
0.514
PET-UNK-5ad1c31a-1
0.514
PET-UNK-5ad1c31a-7
0.514
PET-UNK-6e612674-15
0.513
PET-UNK-9bf1291a-4
0.513
PET-UNK-6e612674-7
0.513
PET-UNK-6e612674-8
0.513
PET-UNK-6e612674-16
0.513
PET-UNK-9b23ef84-8
0.513
PET-UNK-757f8bc8-2
0.513
PET-UNK-f360ae44-5
0.513
PET-UNK-f360ae44-13
0.513
PET-UNK-b78139fa-17
0.509
MAT-POS-89e65850-1
0.509
MIC-UNK-ea4eb352-3
0.509
BEN-DND-a02b439d-12
0.509
MAT-POS-d8472c4f-3
0.509
MAT-POS-c7771779-2
0.509
PET-UNK-0d6841fa-5
0.509
MIC-UNK-ea4eb352-4
0.505
MAT-POS-f9802937-1
0.505
DAR-DIA-9f765dc6-13
0.504
DAR-DIA-9f765dc6-14
0.504
DAR-DIA-9f765dc6-15
0.504
PET-UNK-f360ae44-6
0.504
PET-UNK-f360ae44-7
0.504