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MMsINC code: MMs03186262

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)=62.7713 kcal/mol

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

Topological Properties
Globularity: 0.269344	Sterimol/B1: 2.31602	Sterimol/B2: 3.87038	Sterimol/B3: 6.93219
Sterimol/B4: 7.4886	Sterimol/L: 13.2291

Surface and Volume Properties
Accessible surface: 565.68	Positive charged surface: 371.271	Negative charged surface: 194.41	Volume: 329.125
Hydrophobic surface: 512.345	Hydrophilic surface: 53.335

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:

MMs03186261
PUBCHEM-ZINC04959561