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MMsINC code: MMs01498187

Type: Ionized
Formula: C₂₀H₂₃F₃N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccc(OC)cc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C20H22F3N3O4S/c1-30-16-8-6-15(7-9-16)24-19(27)14-25-10-12-26(13-11-25)31(28,29)18-5-3-2-4-17(18)20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7933 kcal/mol

Physical Properties
Molecular Weight: 458.481 g/mol	logS: -4.42414	SlogP: 1.5534	Reactive groups: 0

Topological Properties
Globularity: 0.0294758	Sterimol/B1: 3.72225	Sterimol/B2: 4.22707	Sterimol/B3: 4.36309
Sterimol/B4: 4.91399	Sterimol/L: 22.4464

Surface and Volume Properties
Accessible surface: 699.666	Positive charged surface: 414.682	Negative charged surface: 284.985	Volume: 392.125
Hydrophobic surface: 499.823	Hydrophilic surface: 199.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01498186
ENAMINE-ZINC03539273