Molecular Properties | |
SMILES: | C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21 |
MW: | 439.08 |
Fraction sp3: | 0.18 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 79.37 |
cLogP: | 3.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
Hetero_hetero
triple_bond
PET-UNK-6da3dcd8-3
0.809
PET-UNK-757f8bc8-12
0.766
PET-UNK-6da3dcd8-11
0.753
PET-UNK-757f8bc8-11
0.742
PET-UNK-757f8bc8-9
0.735
PET-UNK-757f8bc8-10
0.727
PET-UNK-6da3dcd8-6
0.717
PET-UNK-6da3dcd8-9
0.717
PET-UNK-6da3dcd8-2
0.674
MIC-UNK-ea4eb352-2
0.663
PET-UNK-9bf1291a-1
0.663
ALP-POS-5290f14d-1
0.663
MIC-UNK-6e9f8a43-1
0.646
JOH-UNI-e398da21-2
0.646
PET-UNK-407a74a5-2
0.621
PET-UNK-bcc8fd08-4
0.614
PET-UNK-6da3dcd8-13
0.612
PET-UNK-ad758083-1
0.608
PET-UNK-407a74a5-4
0.602
PET-UNK-0d6841fa-1
0.602
PET-UNK-6da3dcd8-4
0.590
PET-UNK-88d26eaf-1
0.573
EDJ-MED-cf877e1d-2
0.573
EDJ-MED-e9a22d5d-2
0.561
PET-UNK-757f8bc8-8
0.558
MAT-POS-89bd6af1-1
0.556
ALP-POS-c56c1477-4
0.556
PET-UNK-6da3dcd8-16
0.554
PET-UNK-757f8bc8-5
0.551
PET-UNK-7955f415-2
0.551
PET-UNK-7955f415-4
0.551
MAT-POS-64942dd0-4
0.549
PET-UNK-6da3dcd8-19
0.549
PET-UNK-757f8bc8-7
0.547
EDJ-MED-82bd779b-1
0.546
PET-UNK-757f8bc8-3
0.542
PET-UNK-ad758083-2
0.541
MIC-UNK-ea4eb352-10
0.538
EDJ-MED-841e0cf0-2
0.538
EDJ-MED-670ad2ee-2
0.538
PET-UNK-757f8bc8-4
0.537
PET-UNK-fe71d26d-2
0.536
PET-UNK-fe71d26d-4
0.536
ALP-POS-e266d783-2
0.535
MAT-UNK-28cf4d29-1
0.535
PET-UNK-29afea89-1
0.535
MAT-POS-89bd6af1-3
0.535
PET-UNK-9bf1291a-3
0.535
EDJ-MED-841e0cf0-1
0.534
EDJ-MED-670ad2ee-1
0.534
MIC-UNK-ea4eb352-6
0.534
PET-UNK-757f8bc8-6
0.532
PET-UNK-6da3dcd8-7
0.532
PET-UNK-0d6841fa-2
0.532
ALP-POS-d054b76b-2
0.530
PET-UNK-407a74a5-3
0.529
PET-UNK-407a74a5-1
0.529
PET-UNK-6da3dcd8-10
0.527
MAT-POS-dd3ad2b5-4
0.525
MAT-POS-24589f88-2
0.525
MAT-POS-24589f88-3
0.525
EDJ-MED-923a35c2-5
0.524
EDJ-MED-670ad2ee-3
0.524
EDJ-MED-841e0cf0-3
0.524
PET-UNK-757f8bc8-2
0.523
PET-UNK-757f8bc8-1
0.518
PET-UNK-6da3dcd8-5
0.513
EDJ-MED-b1cef252-2
0.513
PET-UNK-6da3dcd8-8
0.513
MAT-POS-83a7b0a0-2
0.513
MAT-POS-89bd6af1-2
0.513
EDJ-MED-841e0cf0-4
0.510
EDJ-MED-670ad2ee-4
0.510
PET-UNK-9bf1291a-5
0.509
MAT-POS-89bd6af1-4
0.505
PET-UNK-6da3dcd8-12
0.505
EDJ-MED-b1cef252-1
0.505
MAT-POS-83a7b0a0-1
0.505
PET-UNK-c65ea24c-1
0.505
FRA-DIA-6238d354-1
0.500
EDJ-MED-923a35c2-1
0.500
PET-UNK-f4e47ebd-24
0.500
PET-UNK-f4e47ebd-25
0.500
LUO-POS-433ce175-1
0.500
PET-UNK-03fd2068-9
0.495
XIA-UNK-284f966f-1
0.491
PET-UNK-94036022-1
0.491
PET-UNK-94036022-8
0.491
PET-UNK-bcc8fd08-5
0.491
MAT-POS-fb82b63d-2
0.490
MAT-POS-5cd9ea36-10
0.482
MAT-POS-dd1fff26-1
0.482
MAT-POS-dd1fff26-2
0.482
PET-UNK-9b23ef84-8
0.482
PET-UNK-9b23ef84-4
0.482
MAT-POS-f9802937-2
0.481
EDJ-MED-b774e9fe-2
0.481
EDJ-MED-2791eece-6
0.481
PET-UNK-0d6841fa-6
0.477
PET-UNK-b38839dc-22
0.477