MMsINC Database Search


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MMsINC code: MMs01484955

Type: Neutral
Formula: C₂₀H₂₂FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCc2cc(F)c(OC)cc2)=O)c(cc1)C

InChI:

InChI=1/C20H22FNO6S/c1-14-3-5-16(29(24,25)22-7-9-27-10-8-22)12-17(14)20(23)28-13-15-4-6-19(26-2)18(21)11-15/h3-6,11-12H,7-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.727 kcal/mol

Physical Properties
Molecular Weight: 423.461 g/mol	logS: -4.55883	SlogP: 2.78702	Reactive groups: 0

Topological Properties
Globularity: 0.0720355	Sterimol/B1: 2.17068	Sterimol/B2: 2.67648	Sterimol/B3: 5.03757
Sterimol/B4: 10.7513	Sterimol/L: 15.9855

Surface and Volume Properties
Accessible surface: 681.269	Positive charged surface: 451.587	Negative charged surface: 229.682	Volume: 372.75
Hydrophobic surface: 573.63	Hydrophilic surface: 107.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.