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MMsINC code: MMs02169526

Type: Ionized
Formula: C₁₉H₂₂F₃N₂O₂S+

SMILES:

S(=O)(=O)(NC1CC[NH+](CC1)Cc1ccccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H21F3N2O2S/c20-19(21,22)16-7-4-8-18(13-16)27(25,26)23-17-9-11-24(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17,23H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0483 kcal/mol

Physical Properties
Molecular Weight: 399.457 g/mol	logS: -4.47319	SlogP: 2.8091	Reactive groups: 0

Topological Properties
Globularity: 0.138617	Sterimol/B1: 2.83992	Sterimol/B2: 3.50283	Sterimol/B3: 5.44283
Sterimol/B4: 7.3714	Sterimol/L: 14.325

Surface and Volume Properties
Accessible surface: 612.755	Positive charged surface: 318.656	Negative charged surface: 294.099	Volume: 350.125
Hydrophobic surface: 422.453	Hydrophilic surface: 190.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02169525
MAYBRIDGE-ZINC04343802