Molecular Properties | |
SMILES: | CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1 |
MW: | 511.07 |
Fraction sp3: | 0.17 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 135.36 |
cLogP: | 3.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-3324058f-7
1.000
PET-UNK-3324058f-2
0.818
PET-UNK-3324058f-6
0.818
PET-UNK-3324058f-4
0.804
PET-UNK-3324058f-8
0.804
PET-UNK-3324058f-1
0.771
PET-UNK-3324058f-5
0.771
PET-UNK-c671f938-3
0.745
PET-UNK-c671f938-7
0.745
EDJ-MED-41558c53-6
0.741
PET-UNK-37251634-11
0.733
PET-UNK-37251634-3
0.733
EDJ-MED-41558c53-10
0.728
EDJ-MED-41558c53-12
0.714
EDJ-MED-41558c53-14
0.710
EDJ-MED-0186a59b-7
0.701
MAT-POS-2e8b2191-12
0.701
EDJ-MED-d165ed91-4
0.688
EDJ-MED-c99b2211-4
0.688
EDJ-MED-e69ed63d-12
0.688
EDJ-MED-41558c53-8
0.688
EDJ-MED-e69ed63d-8
0.682
EDJ-MED-e69ed63d-2
0.676
EDJ-MED-d165ed91-3
0.673
EDJ-MED-e69ed63d-5
0.673
EDJ-MED-e69ed63d-4
0.670
EDJ-MED-e69ed63d-14
0.664
EDJ-MED-e69ed63d-16
0.664
EDJ-MED-c99b2211-3
0.664
EDJ-MED-e69ed63d-10
0.658
EDJ-MED-e69ed63d-18
0.652
EDJ-MED-d165ed91-1
0.622
EDJ-MED-41558c53-2
0.622
EDJ-MED-d165ed91-6
0.619
EDJ-MED-968bafd9-2
0.607
EDJ-MED-d165ed91-5
0.605
EDJ-MED-41558c53-4
0.600
EDJ-MED-d165ed91-2
0.600
EDJ-MED-41558c53-5
0.593
PET-UNK-c671f938-4
0.583
PET-UNK-c671f938-8
0.583
PET-UNK-c671f938-6
0.579
PET-UNK-c671f938-2
0.579
EDJ-MED-41558c53-7
0.575
EDJ-MED-41558c53-9
0.570
PET-UNK-37251634-14
0.569
PET-UNK-37251634-6
0.569
EDJ-MED-41558c53-11
0.564
EDJ-MED-eb111c00-4
0.554
LUO-POS-edefcc0e-1
0.554
EDJ-MED-0186a59b-6
0.554
EDJ-MED-41558c53-13
0.554
LUO-POS-74179f4f-1
0.554
EDJ-MED-ce467fd5-1
0.552
EDJ-MED-827e7cb4-3
0.552
PET-UNK-d62a9a75-4
0.551
PET-UNK-d62a9a75-2
0.551
MAT-POS-b4d6b7fc-2
0.550
PET-UNK-c671f938-5
0.549
PET-UNK-c671f938-1
0.549
EDG-MED-e300b289-3
0.547
PET-UNK-d62a9a75-1
0.538
PET-UNK-37251634-13
0.538
PET-UNK-d62a9a75-3
0.538
PET-UNK-37251634-5
0.538
PET-UNK-37251634-1
0.534
PET-UNK-37251634-9
0.534
MAT-POS-b4d6b7fc-4
0.533
ERI-UCB-8d4e5055-3
0.532
MAT-POS-7ddaf7de-2
0.532
MAT-POS-c7726e07-2
0.530
EDJ-MED-0186a59b-5
0.530
MAT-POS-c7726e07-1
0.530
MAT-POS-e119ab4f-1
0.530
PET-UNK-37251634-4
0.529
EDJ-MED-e69ed63d-11
0.529
PET-UNK-37251634-12
0.529
EDG-MED-e300b289-2
0.525
EDJ-MED-cc48ee33-6
0.525
ALP-POS-b3e0acc5-1
0.521
EDG-MED-e300b289-1
0.521
EDG-MED-ee636701-1
0.521
PET-UNK-f860268d-5
0.518
PET-UNK-f860268d-2
0.518
PET-UNK-37251634-2
0.517
PET-UNK-37251634-10
0.517
EDJ-MED-e69ed63d-7
0.517
EDJ-MED-eb111c00-3
0.513
PET-UNK-4d432d33-2
0.513
PET-UNK-4d432d33-6
0.513
EDJ-MED-e69ed63d-1
0.512
PET-UNK-37251634-8
0.508
PET-UNK-37251634-16
0.508
MIC-UNK-482af05e-4
0.504
RAL-THA-5e0a6f1a-1
0.504
EDJ-MED-7889e8da-5
0.504
PET-UNK-37251634-7
0.504
PET-UNK-37251634-15
0.504
EDJ-MED-0186a59b-3
0.504
EDJ-MED-e69ed63d-6
0.504