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MMsINC code: MMs03186258

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1cc(F)ccc1)C

InChI:

InChI=1/C18H21FN2O2S/c1-13(20-18(22)14-4-2-5-15(19)12-14)17(16-6-3-11-24-16)21-7-9-23-10-8-21/h2-6,11-13,17H,7-10H2,1H3,(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)=74.5014 kcal/mol

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

Topological Properties
Globularity: 0.13255	Sterimol/B1: 2.17292	Sterimol/B2: 3.87453	Sterimol/B3: 6.13009
Sterimol/B4: 6.86239	Sterimol/L: 15.4809

Surface and Volume Properties
Accessible surface: 572.883	Positive charged surface: 357.991	Negative charged surface: 214.892	Volume: 333.875
Hydrophobic surface: 500.293	Hydrophilic surface: 72.59

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:

MMs03186257
PUBCHEM-ZINC04959469