MMsINC Database Search


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MMsINC code: MMs01502713

Type: Neutral
Formula: C₁₈H₁₆F₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(ccc2)C(F)(F)F)c(F)cc1

InChI:

InChI=1/C18H16F4N2O4S/c19-16-5-4-14(29(26,27)24-6-8-28-9-7-24)11-15(16)17(25)23-13-3-1-2-12(10-13)18(20,21)22/h1-5,10-11H,6-9H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9815 kcal/mol

Physical Properties
Molecular Weight: 432.394 g/mol	logS: -4.91144	SlogP: 3.4292	Reactive groups: 0

Topological Properties
Globularity: 0.0771259	Sterimol/B1: 2.68254	Sterimol/B2: 3.24675	Sterimol/B3: 5.80811
Sterimol/B4: 7.91783	Sterimol/L: 17.2607

Surface and Volume Properties
Accessible surface: 618.765	Positive charged surface: 313.858	Negative charged surface: 304.907	Volume: 338
Hydrophobic surface: 417.332	Hydrophilic surface: 201.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.