SMILES:
CCCc1c(CSc2nnc(SCCCC(=O)OCC)s2)ccc(C(C)=O)c1OMolecular Processing
Molecular formula
C20H26N2O4S3
Molecular weight
454.64
Exact mass
454.1055
XLogP
5.13
TPSA
89.38
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
12
Heavy atoms
29
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
118.17
Supplementary Information
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