Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2CN2[C@@H]1CCS2(=O)=O |
MW: | 427.08 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 79.37 |
cLogP: | 3.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MIC-UNK-89b52b17-4
0.843
ALP-POS-d054b76b-2
0.550
MAT-POS-4223bc15-17
0.544
BEN-DND-f2e727cd-6
0.540
MAT-POS-dd3ad2b5-1
0.540
MAT-POS-4223bc15-21
0.534
EDJ-MED-c40d95bc-2
0.534
MAR-UCB-6ab2ec87-2
0.520
PET-UNK-162c14b2-1
0.519
MAT-POS-61f37a1a-12
0.519
MAT-POS-4223bc15-18
0.519
EDJ-MED-76744c27-3
0.519
MAT-POS-dd3ad2b5-2
0.515
PET-UNK-9b23ef84-2
0.515
MAT-POS-24589f88-2
0.515
MAT-POS-4223bc15-19
0.515
MAT-POS-24589f88-3
0.515
MAT-POS-dd3ad2b5-3
0.515
MAT-POS-dd3ad2b5-4
0.515
RAL-THA-6e4c80cf-1
0.515
MAT-POS-4223bc15-6
0.514
MAT-POS-4223bc15-3
0.514
MAT-POS-5cd9ea36-11
0.514
MAT-POS-5cd9ea36-2
0.509
MAT-POS-5cd9ea36-17
0.509
ALP-POS-d054b76b-4
0.509
EDJ-MED-4fff0a85-4
0.509
MAT-POS-bf364d7a-3
0.509
MAT-POS-bf364d7a-4
0.509
MAT-POS-4223bc15-25
0.505
MAT-POS-4223bc15-13
0.505
BRU-THA-d60fe444-1
0.505
MAT-POS-5cd9ea36-24
0.505
ALF-EVA-0e90125c-1
0.505
EDJ-MED-036ae2e9-1
0.500
MAT-POS-5cd9ea36-5
0.500
MAT-POS-5cd9ea36-20
0.500
MAT-POS-dd3ad2b5-5
0.500
PET-UNK-1b92fa34-1
0.500
MAT-POS-4223bc15-1
0.500
EDJ-MED-2791eece-1
0.500
ALF-EVA-07677224-9
0.500
EDJ-MED-e9a22d5d-1
0.500
MAT-POS-5cd9ea36-3
0.500
RAL-THA-c9f97604-1
0.500
MAT-POS-4223bc15-22
0.500
MAT-POS-5cd9ea36-7
0.496
MAT-POS-bf364d7a-11
0.496
MAT-POS-bf364d7a-12
0.496
MAT-POS-4223bc15-12
0.496
MAT-POS-bf364d7a-1
0.496
MAT-POS-bf364d7a-2
0.496
EDJ-MED-4fff0a85-3
0.496
MAT-POS-dc2604c4-1
0.496
ALF-EVA-07677224-1
0.496
MAT-POS-e194df51-1
0.496
JOH-SUS-07b743f6-6
0.496
MAT-POS-e194df51-2
0.496
PET-UNK-ff046148-1
0.495
PET-UNK-615ad708-2
0.495
PET-UNK-d61f3ea6-3
0.495
PET-UNK-615ad708-5
0.495
MAT-POS-4223bc15-33
0.495
MAT-POS-4223bc15-5
0.495
RAL-THA-ee48ba5f-5
0.495
DAR-DIA-4987d2cd-4
0.495
MAT-POS-8293a91a-5
0.495
MAT-POS-4223bc15-27
0.495
EDJ-MED-12c4873b-3
0.495
MIC-UNK-482af05e-2
0.495
PET-UNK-d61f3ea6-2
0.495
MAT-POS-4223bc15-2
0.495
MAT-POS-4223bc15-26
0.495
MAT-POS-4223bc15-23
0.495
MAT-POS-8293a91a-4
0.495
MAT-POS-66a736cf-1
0.495
MAT-POS-fb82b63d-1
0.495
LUO-POS-868e8996-14
0.495
ALP-POS-477dc5b7-1
0.495
LUO-POS-868e8996-13
0.495
MIC-UNK-91acba05-4
0.495
MIC-UNK-91acba05-3
0.495
MAT-POS-dc2604c4-3
0.491
MAT-POS-777f5926-3
0.491
EDJ-MED-4fff0a85-1
0.491
ALP-POS-07e1ed01-1
0.491
MAT-POS-777f5926-4
0.491
MAT-POS-5cd9ea36-12
0.491
MAT-POS-4223bc15-37
0.491
MAT-POS-dc2604c4-4
0.491
EDJ-MED-76744c27-6
0.491
ALF-EVA-07677224-2
0.491
MAT-POS-4223bc15-29
0.491
DAR-DIA-d8bd013f-1
0.491
DAR-DIA-d8bd013f-3
0.491
MAT-POS-5cd9ea36-4
0.491
EDJ-MED-12c4873b-1
0.491
MAT-UNK-35705829-1
0.491
MAT-POS-5cd9ea36-14
0.491
RAL-THA-ee48ba5f-4
0.491