COc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)c1
SMILES: COc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(C)C[C@@H]3[C@H]2CNC(=O)c2c(C)nc3sccn23)c1

Molecular Processing

Molecular formula
C28H31N5O3S2
Molecular weight
549.72
Exact mass
549.1868
XLogP
5.06
TPSA
88.83
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
38
Rings
6
Aromatic rings
4
Saturated rings
2
Aliphatic rings
2
Stereo centers
4
Undefined stereo
1
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.429
Molar refractivity
149.18

Supplementary Information

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