COC(=O)C(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1S(=O)(=O)c1sc(NC(C)=O)nc1C)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
SMILES: COC(=O)C(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1S(=O)(=O)c1sc(NC(C)=O)nc1C)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3

Molecular Processing

Molecular formula
C48H41Cl2N5O9S2
Molecular weight
966.92
Exact mass
965.1723
XLogP
8.36
TPSA
186.25
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
13
Heavy atoms
66
Rings
8
Aromatic rings
6
Saturated rings
0
Aliphatic rings
2
Stereo centers
3
Undefined stereo
3
Formal charge
0
Heteroatoms
18
Covalent units
1
Fraction Csp3
0.229
Molar refractivity
248.16

Supplementary Information

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