Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3sc(CN)cc23)CCOc2ccc(Cl)cc21 |
MW: | 403.08 |
Fraction sp3: | 0.26 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 86.47 |
cLogP: | 3.67 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-29afea89-2
MAR-UCB-fd2e172f-43
0.750
MAR-UCB-fd2e172f-24
0.677
PET-UNK-0df12184-5
0.677
PET-UNK-0df12184-1
0.670
MAR-UCB-fd2e172f-13
0.643
PET-UNK-0df12184-2
0.632
MAR-UCB-fd2e172f-41
0.615
PET-UNK-b38839dc-18
0.615
EDJ-MED-d08626de-2
0.608
EDG-MED-0e5afe9d-3
0.608
PET-UNK-29afea89-2
0.608
EDJ-MED-d08626de-1
0.608
EDJ-MED-611d11e7-4
0.602
PET-UNK-f4e47ebd-17
0.602
EDJ-MED-611d11e7-10
0.602
MAT-POS-ec6d90b7-4
0.602
MAT-POS-a5ef2d74-2
0.602
MAT-POS-a5ef2d74-3
0.602
PET-UNK-5d7c542f-1
0.600
PET-UNK-f4e47ebd-19
0.600
ALP-POS-6f6ae286-3
0.600
MAR-UCB-fd2e172f-31
0.596
ALP-POS-5de921e7-1
0.589
PET-UNK-ee8352fa-2
0.588
PET-UNK-ee8352fa-3
0.588
EDJ-MED-611d11e7-7
0.584
PET-UNK-ee8352fa-1
0.584
MAT-POS-96f51285-1
0.584
MAT-POS-24589f88-1
0.584
MIC-UNK-7f86385f-1
0.581
PET-UNK-a7639856-3
0.579
EDJ-MED-611d11e7-1
0.578
MAT-POS-96f51285-2
0.578
PET-UNK-b38839dc-20
0.578
PET-UNK-f4e47ebd-18
0.578
PET-UNK-b38839dc-19
0.578
ALF-EVA-82cf4849-8
0.577
PET-UNK-5d7c542f-2
0.573
EDG-MED-10fcb19e-3
0.571
EDJ-MED-6bf93aa8-1
0.571
PET-UNK-a7639856-1
0.571
MIC-UNK-7f86385f-2
0.570
ALP-POS-93b3621f-3
0.567
ALP-POS-93b3621f-4
0.567
MAR-UCB-fd2e172f-29
0.564
PET-UNK-a7639856-2
0.562
EDJ-MED-ee742daa-1
0.561
PET-UNK-c761fc18-5
0.560
PET-UNK-0df12184-4
0.560
ALP-POS-5de921e7-5
0.557
EDG-MED-10fcb19e-2
0.557
ALF-EVA-82cf4849-11
0.557
EDG-MED-10fcb19e-1
0.557
ALF-EVA-82cf4849-12
0.556
MAR-UCB-fd2e172f-21
0.556
MAR-UCB-fd2e172f-2
0.554
MAR-UCB-fd2e172f-27
0.554
PET-UNK-0df12184-3
0.554
ALF-EVA-82cf4849-13
0.551
EDJ-MED-1b46f08e-1
0.551
MAR-UCB-fd2e172f-14
0.549
MAR-UCB-fd2e172f-34
0.549
MAR-UCB-fd2e172f-36
0.549
MAR-UCB-fd2e172f-15
0.548
EDG-MED-10fcb19e-5
0.546
MAR-UCB-fd2e172f-22
0.545
MAR-UCB-fd2e172f-25
0.545
JOH-UNI-99d163e5-2
0.545
ALP-POS-e6e0c683-2
0.545
MAR-UCB-fd2e172f-35
0.544
ALP-POS-5de921e7-2
0.543
MIC-UNK-7f86385f-3
0.541
MIC-UNK-7f86385f-4
0.541
ALP-POS-e6e0c683-1
0.539
JOH-UNI-6e27fddc-1
0.534
PET-UNK-c761fc18-1
0.534
MAR-UCB-fd2e172f-20
0.534
MAR-UCB-fd2e172f-19
0.530
MAR-UCB-fd2e172f-16
0.529
JOH-UNI-99d163e5-6
0.529
MAR-UCB-fd2e172f-3
0.524
MAR-UCB-fd2e172f-26
0.524
MAR-UCB-fd2e172f-30
0.523
MIC-UNK-7f86385f-5
0.522
ALF-EVA-82cf4849-4
0.519
MAR-UCB-fd2e172f-10
0.519
MAR-UCB-fd2e172f-12
0.519
MAR-UCB-fd2e172f-18
0.519
MAR-UCB-fd2e172f-23
0.515
MAT-POS-a2421bb6-3
0.510
MAR-UCB-fd2e172f-32
0.505
MAR-UCB-fd2e172f-40
0.505
EDJ-MED-d2def222-2
0.505
MAR-UCB-fd2e172f-38
0.500
ALP-POS-5de921e7-3
0.500
ALP-POS-5de921e7-6
0.500
PET-UNK-824b5c6a-1
0.495
MAR-UCB-fd2e172f-1
0.495
MAR-UCB-fd2e172f-4
0.491
EDJ-MED-d2def222-1
0.491