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MMsINC code: MMs00902788

Type: Ionized
Formula: C₁₇H₂₅FN₃O₄S+

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCC[NH+]2CCOCC2)c(F)cc1

InChI:

InChI=1/C17H24FN3O4S/c18-16-4-3-14(26(23,24)21-6-1-2-7-21)13-15(16)17(22)19-5-8-20-9-11-25-12-10-20/h3-4,13H,1-2,5-12H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7005 kcal/mol

Physical Properties
Molecular Weight: 386.468 g/mol	logS: -2.45691	SlogP: -0.7449	Reactive groups: 0

Topological Properties
Globularity: 0.0602771	Sterimol/B1: 3.38524	Sterimol/B2: 3.97098	Sterimol/B3: 4.37126
Sterimol/B4: 6.53557	Sterimol/L: 17.5227

Surface and Volume Properties
Accessible surface: 624.048	Positive charged surface: 450.393	Negative charged surface: 173.655	Volume: 348.125
Hydrophobic surface: 486.159	Hydrophilic surface: 137.889

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:

MMs00902787
CHEMDIV-ZINC03020667