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MMsINC code: MMs01452769

Type: Neutral
Formula: C₁₈H₂₂FN₄O₃S+

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc([nH+]c1)N(CC(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C18H21FN4O3S/c1-22(13-18(24)21-15-6-4-14(19)5-7-15)17-9-8-16(12-20-17)27(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2838 kcal/mol

Physical Properties
Molecular Weight: 393.463 g/mol	logS: -3.09837	SlogP: 1.4992	Reactive groups: 0

Topological Properties
Globularity: 0.0739702	Sterimol/B1: 2.49428	Sterimol/B2: 2.57892	Sterimol/B3: 5.97183
Sterimol/B4: 8.5076	Sterimol/L: 17.6438

Surface and Volume Properties
Accessible surface: 646.851	Positive charged surface: 423.432	Negative charged surface: 223.418	Volume: 353.625
Hydrophobic surface: 523.748	Hydrophilic surface: 123.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01452770
ENAMINE-ZINC03454041