MMsINC Database Search


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MMsINC code: MMs01503327

Type: Neutral
Formula: C₂₃H₁₈FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(Oc1cc2c3c(oc2cc1)cccc3)=O

InChI:

InChI=1/C23H18FNO6S/c24-19-7-5-15(13-22(19)32(27,28)25-9-11-29-12-10-25)23(26)30-16-6-8-21-18(14-16)17-3-1-2-4-20(17)31-21/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0627 kcal/mol

Physical Properties
Molecular Weight: 455.462 g/mol	logS: -7.29097	SlogP: 3.9652	Reactive groups: 0

Topological Properties
Globularity: 0.0655401	Sterimol/B1: 2.2998	Sterimol/B2: 3.2347	Sterimol/B3: 5.75029
Sterimol/B4: 6.95646	Sterimol/L: 20.8926

Surface and Volume Properties
Accessible surface: 687.793	Positive charged surface: 396.568	Negative charged surface: 280.794	Volume: 387.75
Hydrophobic surface: 577.696	Hydrophilic surface: 110.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.