Molecular Properties | |
SMILES: | *c1ncc(NC(=O)[C@@H]2CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)c2ccccc12 |
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-2440d4f3-4
0.778
JOH-UNI-3267ef54-2
0.778
JOH-UNI-2440d4f3-2
0.762
JOH-UNI-7e3f498e-1
0.703
MAT-POS-e194df51-1
0.692
MAT-POS-e194df51-2
0.692
MAT-POS-dc2604c4-1
0.692
JOH-UNI-7e3f498e-2
0.689
MAT-POS-4223bc15-12
0.657
ALE-ALC-b4762a05-1
0.657
ALE-ALC-1b189c66-1
0.657
ALE-ALC-3d276b90-1
0.657
EDJ-MED-7889e8da-4
0.648
EDJ-MED-be9e6f63-4
0.648
ALE-ALC-6d799671-1
0.646
ALE-ALC-40a91b97-1
0.646
MAT-POS-5cd9ea36-5
0.645
MAT-POS-5cd9ea36-6
0.643
MAT-POS-bf364d7a-9
0.643
MAT-POS-bf364d7a-10
0.643
ALE-ALC-e1a61ec1-1
0.640
JOH-UNI-3267ef54-3
0.633
ALE-ALC-159be365-1
0.628
PET-UNK-19e211a9-4
0.624
MAT-POS-5cd9ea36-7
0.623
MAT-POS-bf364d7a-11
0.623
MAT-POS-bf364d7a-12
0.623
JOH-UNI-2440d4f3-3
0.622
PET-UNK-615ad708-4
0.618
PET-UNK-615ad708-1
0.618
PET-UNK-19e211a9-3
0.618
MAT-POS-b4d6b7fc-9
0.618
JOH-SUS-07b743f6-3
0.618
MAT-POS-81ae2990-9
0.618
JOH-UNI-2440d4f3-1
0.616
ALP-POS-07e1ed01-2
0.616
PET-UNK-19e211a9-7
0.614
EDJ-MED-be9e6f63-2
0.613
EDJ-MED-7889e8da-2
0.613
EDJ-MED-378a25ea-12
0.607
MAT-POS-dc2604c4-3
0.607
ALP-POS-07e1ed01-1
0.607
EDJ-MED-378a25ea-9
0.607
EDJ-MED-7889e8da-6
0.607
MAT-POS-777f5926-3
0.607
MAT-POS-777f5926-4
0.607
JOH-UNI-3267ef54-1
0.606
EDJ-MED-378a25ea-10
0.602
EDJ-MED-378a25ea-11
0.602
PET-UNK-19e211a9-8
0.600
PET-UNK-94036022-1
0.600
PET-UNK-94036022-8
0.600
XIA-UNK-284f966f-1
0.600
EDJ-MED-be9e6f63-1
0.596
EDJ-MED-be9e6f63-3
0.596
MAT-POS-c7726e07-8
0.596
EDJ-MED-378a25ea-25
0.596
MAT-POS-c7726e07-7
0.596
EDJ-MED-378a25ea-2
0.595
MAT-POS-78ab8081-4
0.595
PET-UNK-19e211a9-10
0.591
EDJ-MED-378a25ea-26
0.591
MAT-POS-e36d57d9-1
0.591
MAT-POS-2e8b2191-9
0.591
EDJ-MED-378a25ea-1
0.591
EDJ-MED-378a25ea-18
0.591
EDJ-MED-378a25ea-21
0.591
MAT-POS-97ec4bd1-2
0.591
PET-UNK-19e211a9-9
0.591
MAT-POS-78ab8081-6
0.591
PET-UNK-19e211a9-1
0.589
MAT-POS-b4d6b7fc-8
0.589
MAT-POS-81ae2990-7
0.589
MAT-POS-bfd29aac-1
0.589
PET-UNK-19e211a9-5
0.586
PET-UNK-19e211a9-6
0.586
EDJ-MED-378a25ea-23
0.586
EDJ-MED-4f4dd660-2
0.586
EDJ-MED-378a25ea-7
0.586
MAT-POS-22373164-1
0.586
MAT-POS-22373164-2
0.586
PET-UNK-19e211a9-2
0.586
MAT-POS-bfd29aac-2
0.586
MAT-POS-81ae2990-8
0.584
ALP-POS-6f6ae286-4
0.583
EDJ-MED-378a25ea-22
0.581
EDJ-MED-378a25ea-6
0.581
EDJ-MED-378a25ea-24
0.581
EDJ-MED-378a25ea-33
0.580
EDJ-MED-4f4dd660-4
0.576
EDJ-MED-378a25ea-4
0.576
EDJ-MED-378a25ea-20
0.576
MAT-POS-22373164-3
0.576
MAT-POS-22373164-4
0.576
EDJ-MED-378a25ea-8
0.576
PET-UNK-c6bcc80b-1
0.576
PET-UNK-c6bcc80b-8
0.576
EDJ-MED-378a25ea-29
0.575
EDJ-MED-378a25ea-30
0.575
EDJ-MED-378a25ea-34
0.575