MMsINC Database Search


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MMsINC code: MMs01506910

Type: Neutral
Formula: C₂₂H₂₆F₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC(F)F)ccc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C22H26F2N2O4S/c1-14-12-15(2)17(4)20(16(14)3)31(28,29)26-10-8-25(9-11-26)21(27)18-6-5-7-19(13-18)30-22(23)24/h5-7,12-13,22H,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.687 kcal/mol

Physical Properties
Molecular Weight: 452.522 g/mol	logS: -4.68479	SlogP: 4.08828	Reactive groups: 0

Topological Properties
Globularity: 0.0907159	Sterimol/B1: 3.5024	Sterimol/B2: 4.51426	Sterimol/B3: 5.6879
Sterimol/B4: 6.38429	Sterimol/L: 18.2032

Surface and Volume Properties
Accessible surface: 671.505	Positive charged surface: 379.661	Negative charged surface: 291.844	Volume: 398.25
Hydrophobic surface: 507.602	Hydrophilic surface: 163.903

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: 1

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Ions/Tautomers related molecules: no related molecules available.