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MMsINC code: MMs03186286

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-4-6-15(19)7-5-14)17(16-3-2-12-24-16)21-8-10-23-11-9-21/h2-7,12-13,17H,8-11H2,1H3,(H,20,22)/p+1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3507 kcal/mol

Physical Properties
Molecular Weight: 349.45 g/mol	logS: -3.89275	SlogP: 1.7574	Reactive groups: 0

Topological Properties
Globularity: 0.131946	Sterimol/B1: 2.19121	Sterimol/B2: 4.05449	Sterimol/B3: 6.18041
Sterimol/B4: 6.81573	Sterimol/L: 15.6831

Surface and Volume Properties
Accessible surface: 571.912	Positive charged surface: 357.686	Negative charged surface: 214.226	Volume: 331.875
Hydrophobic surface: 499.755	Hydrophilic surface: 72.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03186285
PUBCHEM-ZINC04959666