Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2CN2[C@@H]1CCCS2(=O)=O |
MW: | 441.09 |
Fraction sp3: | 0.27 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 79.37 |
cLogP: | 3.92 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MIC-UNK-89b52b17-5
0.843
ALP-POS-d054b76b-2
0.554
MAT-POS-dd3ad2b5-1
0.529
BEN-DND-f2e727cd-6
0.529
MAT-POS-4223bc15-21
0.524
EDJ-MED-c40d95bc-2
0.524
MAT-POS-4223bc15-17
0.519
MAR-UCB-6ab2ec87-2
0.510
MAT-POS-4223bc15-18
0.509
PET-UNK-1b92fa34-1
0.505
PET-UNK-9b23ef84-2
0.505
MAT-POS-dd3ad2b5-3
0.505
MAT-POS-4223bc15-19
0.505
MAT-POS-dd3ad2b5-4
0.505
MAT-POS-dd3ad2b5-2
0.505
RAL-THA-6e4c80cf-1
0.505
MAT-POS-24589f88-2
0.505
MAT-POS-24589f88-3
0.505
EDJ-MED-e9a22d5d-1
0.505
MAT-POS-4223bc15-3
0.505
MAT-POS-4223bc15-22
0.505
MAT-POS-5cd9ea36-3
0.505
MAT-POS-5cd9ea36-2
0.500
MAT-POS-5cd9ea36-17
0.500
ALP-POS-477dc5b7-1
0.500
MIC-UNK-91acba05-4
0.500
ALP-POS-d054b76b-4
0.500
ALF-EVA-07677224-1
0.500
ALF-EVA-0e90125c-1
0.496
EDJ-MED-76744c27-3
0.495
MAT-POS-4223bc15-13
0.495
MAT-POS-61f37a1a-12
0.495
PET-UNK-162c14b2-1
0.495
MAT-POS-4223bc15-25
0.495
MAT-POS-5cd9ea36-11
0.491
MAT-POS-61f37a1a-2
0.491
MAT-POS-5cd9ea36-20
0.491
MAT-POS-4223bc15-9
0.491
EDJ-MED-1981ceba-2
0.491
MAT-POS-4223bc15-1
0.491
MAT-POS-dd3ad2b5-5
0.491
MAT-POS-4223bc15-6
0.491
EDJ-MED-e4b030d8-11
0.490
BRU-THA-01b12488-1
0.490
ADA-UCB-dc2b944c-13
0.490
MAT-POS-8a69d52e-4
0.490
ADA-UCB-dc2b944c-14
0.490
MAT-POS-8a69d52e-6
0.490
MAT-POS-8a69d52e-5
0.490
MAT-POS-8a69d52e-7
0.490
ALF-EVA-0e90125c-2
0.487
MAT-POS-8293a91a-4
0.486
EDJ-MED-12c4873b-3
0.486
DAR-DIA-4987d2cd-4
0.486
MIC-UNK-482af05e-2
0.486
RAL-THA-ee48ba5f-5
0.486
MAT-POS-4223bc15-2
0.486
PET-UNK-d61f3ea6-2
0.486
MAT-POS-8293a91a-5
0.486
MAT-POS-4223bc15-23
0.486
MAT-POS-4223bc15-26
0.486
MAT-POS-4223bc15-27
0.486
LUO-POS-868e8996-13
0.485
LUO-POS-868e8996-14
0.485
MIC-UNK-91acba05-3
0.485
MAT-POS-66a736cf-1
0.485
ALF-EVA-07677224-2
0.482
EDJ-MED-12c4873b-1
0.482
DAR-DIA-d8bd013f-1
0.482
DAR-DIA-d8bd013f-3
0.482
MAT-POS-5cd9ea36-4
0.482
MAT-POS-5cd9ea36-14
0.482
MAT-UNK-35705829-1
0.482
PET-UNK-d61f3ea6-1
0.482
BRU-THA-98e973b9-1
0.482
BRU-THA-d60fe444-1
0.482
RAL-THA-ee48ba5f-4
0.482
MAT-POS-4223bc15-35
0.482
DAR-DIA-4987d2cd-3
0.482
DAR-DIA-0d514e7d-35
0.480
DAR-DIA-0d514e7d-34
0.480
ALF-EVA-07677224-9
0.479
BEN-DND-32596b04-5
0.478
MAT-POS-4223bc15-8
0.478
RAL-THA-ee48ba5f-2
0.478
MAT-UNK-f490e871-1
0.478
MAT-UNK-04ae9652-1
0.478
JOH-UNI-ededfdb6-1
0.478
MAT-POS-5cd9ea36-13
0.478
CLI-TLC-3a13eaf2-1
0.477
MIC-UNK-482af05e-1
0.477
MAT-POS-4223bc15-24
0.477
BEN-DND-32596b04-7
0.477
RAL-THA-6e4c80cf-2
0.477
MAT-POS-4223bc15-20
0.477
EDJ-MED-2791eece-1
0.477
EDJ-MED-2791eece-10
0.477
EDJ-MED-2791eece-8
0.477
EDJ-MED-b774e9fe-3
0.477
ALF-EVA-5b152d2f-6
0.477