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MMsINC code: MMs01339168

Type: Neutral
Formula: C₁₈H₂₃FN₃O₃S+

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCCC[NH+](C)C)c1ccc(F)cc1

InChI:

InChI=1/C18H22FN3O3S/c1-22(2)13-5-12-20-18(23)16-6-3-4-7-17(16)21-26(24,25)15-10-8-14(19)9-11-15/h3-4,6-11,21H,5,12-13H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2457 kcal/mol

Physical Properties
Molecular Weight: 380.464 g/mol	logS: -3.5631	SlogP: 0.8909	Reactive groups: 0

Topological Properties
Globularity: 0.0970173	Sterimol/B1: 3.72585	Sterimol/B2: 4.32341	Sterimol/B3: 5.70062
Sterimol/B4: 5.93532	Sterimol/L: 16.4653

Surface and Volume Properties
Accessible surface: 635.997	Positive charged surface: 417.399	Negative charged surface: 218.598	Volume: 352.375
Hydrophobic surface: 474.573	Hydrophilic surface: 161.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01339169
ENAMINE-ZINC03265132