Molecular Properties | |
SMILES: | *c1ncc2ccccc2c1NC(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21 |
MW: | 859.48 |
Fraction sp3: | 0.81 |
HBA: | 14 |
HBD: | 3 |
Rotatable Bonds: | 8 |
TPSA: | 170.06 |
cLogP: | 5.16 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
unacceptable atoms
Hetero_hetero
JOH-UNI-3267ef54-3
0.792
JOH-UNI-2440d4f3-3
0.777
JOH-UNI-2440d4f3-1
0.769
JOH-UNI-7e3f498e-1
0.733
JOH-UNI-7e3f498e-3
0.689
MAT-POS-e194df51-1
0.673
MAT-POS-dc2604c4-1
0.673
MAT-POS-e194df51-2
0.673
JOH-UNI-3267ef54-1
0.648
MAT-POS-5cd9ea36-6
0.640
MAT-POS-bf364d7a-9
0.640
MAT-POS-bf364d7a-10
0.640
MAT-POS-4223bc15-12
0.640
MAT-POS-5cd9ea36-5
0.628
JOH-UNI-2440d4f3-2
0.616
JOH-UNI-3267ef54-2
0.613
JOH-UNI-2440d4f3-4
0.613
MAT-POS-5cd9ea36-7
0.607
MAT-POS-bf364d7a-11
0.607
MAT-POS-bf364d7a-12
0.607
JOH-SUS-07b743f6-3
0.602
PET-UNK-615ad708-3
0.591
MAT-POS-777f5926-3
0.591
ALP-POS-07e1ed01-1
0.591
MAT-POS-dc2604c4-3
0.591
PET-UNK-9b053684-3
0.591
PET-UNK-615ad708-6
0.591
PET-UNK-9b053684-6
0.591
MAT-POS-777f5926-4
0.591
ALP-POS-07e1ed01-2
0.586
EDJ-MED-7889e8da-4
0.586
EDJ-MED-be9e6f63-4
0.586
PET-UNK-94036022-1
0.584
XIA-UNK-284f966f-1
0.584
PET-UNK-94036022-8
0.584
ALE-ALC-b4762a05-1
0.583
ALE-ALC-1b189c66-1
0.583
MAT-POS-b4d6b7fc-9
0.574
MAT-POS-81ae2990-9
0.574
PET-UNK-19e211a9-8
0.571
ALE-ALC-3d276b90-1
0.569
EDJ-MED-378a25ea-12
0.564
EDJ-MED-fb79a796-3
0.564
MAT-POS-b4d6b7fc-8
0.560
MAT-POS-81ae2990-7
0.560
EDJ-MED-378a25ea-10
0.559
PET-UNK-19e211a9-7
0.558
PET-UNK-19e211a9-2
0.557
MAT-POS-bfd29aac-2
0.557
JOH-SUS-07b743f6-6
0.557
EDJ-MED-7889e8da-2
0.556
EDJ-MED-be9e6f63-2
0.556
MAT-POS-81ae2990-8
0.556
ALE-ALC-e1a61ec1-1
0.555
MAT-POS-78ab8081-4
0.554
EDJ-MED-378a25ea-2
0.554
EDJ-MED-378a25ea-6
0.554
PET-UNK-19e211a9-4
0.552
EDJ-MED-378a25ea-9
0.551
EDJ-MED-7889e8da-6
0.551
PET-UNK-19e211a9-9
0.550
PET-UNK-19e211a9-10
0.550
EDJ-MED-378a25ea-26
0.550
MAT-POS-e36d57d9-1
0.550
MAT-POS-2e8b2191-9
0.550
MAT-POS-97ec4bd1-2
0.550
MAT-POS-78ab8081-6
0.550
EDJ-MED-378a25ea-4
0.549
MAT-POS-5cd9ea36-9
0.548
MAT-POS-bfd29aac-1
0.547
PET-UNK-19e211a9-1
0.547
PET-UNK-19e211a9-3
0.547
PET-UNK-615ad708-1
0.547
PET-UNK-615ad708-4
0.547
EDJ-MED-378a25ea-11
0.546
ALE-ALC-159be365-1
0.545
EDJ-MED-378a25ea-16
0.544
PET-UNK-615ad708-2
0.544
PET-UNK-ff046148-1
0.544
PET-UNK-615ad708-5
0.544
JOH-SUS-07b743f6-1
0.542
EDJ-MED-be9e6f63-1
0.542
EDJ-MED-378a25ea-25
0.542
MAT-POS-13080fc6-1
0.542
EDJ-MED-be9e6f63-3
0.542
MAT-POS-c7726e07-7
0.542
MAT-POS-c7726e07-8
0.542
EDJ-MED-378a25ea-22
0.541
EDJ-MED-378a25ea-24
0.541
JOH-SUS-07b743f6-2
0.538
MAT-POS-5cd9ea36-8
0.538
EDJ-MED-378a25ea-1
0.537
EDJ-MED-378a25ea-21
0.537
EDJ-MED-378a25ea-18
0.537
ALE-ALC-6d799671-1
0.537
EDJ-MED-378a25ea-8
0.537
ALE-ALC-40a91b97-1
0.537
EDJ-MED-378a25ea-20
0.537
MAT-POS-22373164-4
0.537
PET-UNK-c6bcc80b-1
0.537