Molecular Properties | |
SMILES: | C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21 |
MW: | 468.1 |
Fraction sp3: | 0.22 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 82.61 |
cLogP: | 3.02 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
Hetero_hetero
triple_bond
PET-UNK-6da3dcd8-1
0.809
PET-UNK-757f8bc8-12
0.779
PET-UNK-6da3dcd8-13
0.760
PET-UNK-757f8bc8-11
0.720
PET-UNK-6da3dcd8-6
0.713
PET-UNK-757f8bc8-9
0.713
PET-UNK-757f8bc8-10
0.706
PET-UNK-6da3dcd8-9
0.696
PET-UNK-6da3dcd8-4
0.688
EDJ-MED-cf877e1d-2
0.684
PET-UNK-88d26eaf-1
0.684
PET-UNK-ad758083-2
0.629
PET-UNK-0d6841fa-2
0.617
PET-UNK-6da3dcd8-11
0.612
PET-UNK-407a74a5-2
0.602
PET-UNK-407a74a5-4
0.584
PET-UNK-6da3dcd8-2
0.570
PET-UNK-9bf1291a-1
0.563
MIC-UNK-ea4eb352-2
0.563
ALP-POS-5290f14d-1
0.563
EDJ-MED-e9a22d5d-2
0.560
PET-UNK-757f8bc8-8
0.557
PET-UNK-6da3dcd8-16
0.553
PET-UNK-757f8bc8-4
0.550
PET-UNK-7955f415-2
0.550
PET-UNK-7955f415-4
0.550
JOH-UNI-e398da21-2
0.548
MIC-UNK-6e9f8a43-1
0.548
PET-UNK-b566c0b0-8
0.546
PET-UNK-6da3dcd8-19
0.534
PET-UNK-29afea89-1
0.534
MAT-POS-4223bc15-2
0.533
PET-UNK-ad758083-1
0.532
PET-UNK-757f8bc8-3
0.527
MAT-POS-89bd6af1-1
0.527
ALP-POS-c56c1477-4
0.527
PET-UNK-c65ea24c-7
0.527
PET-UNK-6da3dcd8-14
0.523
PET-UNK-bcc8fd08-4
0.523
PET-UNK-757f8bc8-5
0.523
PET-UNK-fe71d26d-4
0.522
PET-UNK-fe71d26d-2
0.522
PET-UNK-9bf1291a-3
0.519
PET-UNK-757f8bc8-7
0.518
PET-UNK-6da3dcd8-7
0.518
EDJ-MED-82bd779b-1
0.518
PET-UNK-b566c0b0-9
0.518
PET-UNK-407a74a5-1
0.514
PET-UNK-407a74a5-3
0.514
PET-UNK-0d6841fa-1
0.514
PET-UNK-6da3dcd8-5
0.513
PET-UNK-757f8bc8-2
0.509
MAT-POS-89bd6af1-3
0.505
MAT-UNK-28cf4d29-1
0.505
ALP-POS-e266d783-2
0.505
EDJ-MED-2791eece-11
0.505
PET-UNK-757f8bc8-6
0.504
PET-UNK-b38839dc-25
0.504
PET-UNK-757f8bc8-1
0.504
EDJ-MED-b1cef252-2
0.500
PET-UNK-6da3dcd8-10
0.500
MAT-POS-89bd6af1-2
0.500
PET-UNK-6da3dcd8-8
0.500
MAT-POS-83a7b0a0-2
0.500
PET-UNK-9bf1291a-5
0.495
MAT-POS-83a7b0a0-1
0.491
EDJ-MED-b1cef252-1
0.491
MAT-POS-89bd6af1-4
0.491
MAT-POS-64942dd0-4
0.491
PET-UNK-b38839dc-26
0.487
LUO-POS-433ce175-1
0.485
PET-UNK-9b23ef84-4
0.482
EDJ-MED-841e0cf0-2
0.482
EDJ-MED-670ad2ee-2
0.482
MIC-UNK-ea4eb352-10
0.482
XIA-UNK-284f966f-1
0.478
PET-UNK-94036022-1
0.478
PET-UNK-94036022-8
0.478
MAT-POS-e6dd326d-5
0.478
EDJ-MED-cf877e1d-1
0.477
MAT-POS-fb82b63d-2
0.476
RAL-THA-e002e396-2
0.473
ALP-POS-d054b76b-2
0.472
VLA-UCB-1dbca3b4-14
0.471
EDJ-MED-e4b030d8-1
0.471
MAT-POS-8e4737f4-1
0.471
DAR-DIA-6a508060-10
0.471
MAT-POS-2905de8c-3
0.471
BEN-DND-a7517465-4
0.471
EDJ-MED-e4b030d8-13
0.471
PET-UNK-9b23ef84-8
0.470
MAT-POS-5cd9ea36-19
0.469
MAT-POS-5cd9ea36-20
0.469
RAL-THA-e002e396-7
0.469
MAT-POS-e6dd326d-4
0.468
MAT-POS-f9802937-2
0.467
MAT-POS-dd3ad2b5-4
0.467
MAT-POS-24589f88-2
0.467
MAT-POS-24589f88-3
0.467
MAR-UCB-6ab2ec87-3
0.467