MMsINC Database Search


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MMsINC code: MMs01236485

Type: Neutral
Formula: C₂₁H₂₅F₃N₂O₂S

SMILES:

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

InChI:

InChI=1/C21H25F3N2O2S/c1-14-12-15(2)17(4)20(16(14)3)29(27,28)26-10-8-25(9-11-26)19-7-5-6-18(13-19)21(22,23)24/h5-7,12-13H,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.815 kcal/mol

Physical Properties
Molecular Weight: 426.503 g/mol	logS: -5.49436	SlogP: 4.76148	Reactive groups: 0

Topological Properties
Globularity: 0.0528195	Sterimol/B1: 2.49081	Sterimol/B2: 2.64294	Sterimol/B3: 5.50908
Sterimol/B4: 7.02234	Sterimol/L: 17.5961

Surface and Volume Properties
Accessible surface: 629.354	Positive charged surface: 329.212	Negative charged surface: 300.143	Volume: 374.875
Hydrophobic surface: 473.013	Hydrophilic surface: 156.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.