Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3sc(C(N)=O)cc23)CCOc2ccc(Cl)cc21 |
MW: | 417.06 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 103.54 |
cLogP: | 3.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-29afea89-2
MAR-UCB-fd2e172f-28
0.750
MAR-UCB-fd2e172f-24
0.685
PET-UNK-0df12184-5
0.685
PET-UNK-0df12184-1
0.677
MAR-UCB-fd2e172f-41
0.621
PET-UNK-b38839dc-18
0.621
PET-UNK-0df12184-2
0.621
EDG-MED-0e5afe9d-3
0.615
EDJ-MED-d08626de-2
0.615
PET-UNK-29afea89-2
0.615
EDJ-MED-d08626de-1
0.615
MAT-POS-ec6d90b7-4
0.608
MAT-POS-a5ef2d74-2
0.608
MAT-POS-a5ef2d74-3
0.608
EDJ-MED-611d11e7-4
0.608
EDJ-MED-611d11e7-10
0.608
PET-UNK-f4e47ebd-17
0.608
PET-UNK-5d7c542f-1
0.606
ALP-POS-6f6ae286-3
0.606
PET-UNK-f4e47ebd-19
0.606
MAR-UCB-fd2e172f-31
0.602
MAR-UCB-fd2e172f-13
0.600
PET-UNK-f4e47ebd-18
0.600
ALP-POS-5de921e7-1
0.596
PET-UNK-ee8352fa-3
0.594
MAT-POS-24589f88-1
0.590
MAT-POS-96f51285-1
0.590
PET-UNK-ee8352fa-1
0.590
EDJ-MED-611d11e7-7
0.590
ALP-POS-93b3621f-4
0.588
MAT-POS-96f51285-2
0.584
PET-UNK-b38839dc-19
0.584
EDJ-MED-611d11e7-1
0.584
PET-UNK-b38839dc-20
0.584
EDJ-MED-ee742daa-1
0.583
ALF-EVA-82cf4849-8
0.583
PET-UNK-ee8352fa-2
0.578
PET-UNK-5d7c542f-2
0.578
EDG-MED-10fcb19e-3
0.577
MAR-UCB-fd2e172f-27
0.576
MIC-UNK-7f86385f-2
0.575
ALP-POS-93b3621f-3
0.573
PET-UNK-a7639856-3
0.570
JOH-UNI-6e27fddc-1
0.570
PET-UNK-a7639856-2
0.567
MAR-UCB-fd2e172f-22
0.566
MAR-UCB-fd2e172f-25
0.566
EDG-MED-10fcb19e-1
0.562
EDG-MED-10fcb19e-2
0.562
EDJ-MED-6bf93aa8-1
0.562
PET-UNK-a7639856-1
0.562
ALF-EVA-82cf4849-11
0.562
MAR-UCB-fd2e172f-21
0.561
PET-UNK-0df12184-3
0.560
MIC-UNK-7f86385f-3
0.560
ALF-EVA-82cf4849-13
0.557
MIC-UNK-7f86385f-1
0.557
EDJ-MED-1b46f08e-1
0.557
MAR-UCB-fd2e172f-29
0.554
MAR-UCB-fd2e172f-36
0.554
MAR-UCB-fd2e172f-14
0.554
MAR-UCB-fd2e172f-34
0.554
EDG-MED-10fcb19e-5
0.551
PET-UNK-c761fc18-5
0.550
ALP-POS-e6e0c683-2
0.550
JOH-UNI-99d163e5-2
0.550
PET-UNK-0df12184-4
0.550
MAR-UCB-fd2e172f-35
0.549
ALP-POS-5de921e7-5
0.546
ALF-EVA-82cf4849-12
0.546
MAR-UCB-fd2e172f-2
0.545
ALP-POS-e6e0c683-1
0.545
PET-UNK-c761fc18-1
0.539
MAR-UCB-fd2e172f-20
0.539
MAR-UCB-fd2e172f-16
0.535
JOH-UNI-99d163e5-6
0.534
ALP-POS-5de921e7-2
0.533
MIC-UNK-7f86385f-4
0.532
MAR-UCB-fd2e172f-3
0.529
MAR-UCB-fd2e172f-26
0.529
MIC-UNK-7f86385f-5
0.527
ALF-EVA-82cf4849-4
0.524
EDJ-MED-d2def222-2
0.524
EDJ-MED-d2def222-1
0.524
MAR-UCB-fd2e172f-12
0.524
MAR-UCB-fd2e172f-18
0.524
MAR-UCB-fd2e172f-19
0.520
MAR-UCB-fd2e172f-23
0.520
MAR-UCB-fd2e172f-38
0.519
MAR-UCB-fd2e172f-30
0.514
MAR-UCB-fd2e172f-40
0.510
MAR-UCB-fd2e172f-10
0.510
MAR-UCB-fd2e172f-15
0.509
ALP-POS-5de921e7-6
0.505
MAT-POS-acfe5bae-5
0.505
MAT-POS-14f31916-2
0.505
MAR-UCB-fd2e172f-1
0.500
MAR-UCB-fd2e172f-6
0.500
MAR-UCB-fd2e172f-32
0.495
MAR-UCB-fd2e172f-5
0.491