Substance Information
In ZINC since |
Heavy atoms |
Benign functionality |
October 23rd, 2009 |
42 |
No
|
Popular Name:
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(3aR,6S,7aR)-1,1-dioxo-3,3a,5,6,7,7a-hexahydro-2H-thieno[3,2-b]pyran-6-c
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(3aR…
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SMILES
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Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.15 |
7.19 |
-61.11 |
4 |
9 |
1 |
126 |
604.834 |
9 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q72874-1-V |
Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral |
Viruses |
30 |
0.25 |
Binding ≤ 10μM
|
Rings
-
Piperidine
-
Tetrahydropyran
-
Benzene
-
Cyclohexane
-
Sulfolane
-
1,2,3,4,4a,5,6,7,8,8a-decahydroi…
-
3,3a,5,6,7,7a-hexahydro-2H-thien…
-
N-[3-(3,4,4a,5,6,7,8,8a-octahydr…
No pre-computed analogs available. Try a structural similarity search.