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MMsINC code: MMs01626358

Type: Ionized
Formula: C₁₈H₂₁F₃N₃O₂S+

SMILES:

S(=O)(=O)(Nc1ccc(N2CC[NH+](CC2)C)cc1C)c1ccc(F)c(F)c1F

InChI:

InChI=1/C18H20F3N3O2S/c1-12-11-13(24-9-7-23(2)8-10-24)3-5-15(12)22-27(25,26)16-6-4-14(19)17(20)18(16)21/h3-6,11,22H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6714 kcal/mol

Physical Properties
Molecular Weight: 400.445 g/mol	logS: -4.04188	SlogP: 1.54782	Reactive groups: 0

Topological Properties
Globularity: 0.12338	Sterimol/B1: 2.12598	Sterimol/B2: 4.11126	Sterimol/B3: 5.99232
Sterimol/B4: 6.46444	Sterimol/L: 15.8644

Surface and Volume Properties
Accessible surface: 590.027	Positive charged surface: 373.675	Negative charged surface: 216.352	Volume: 346.375
Hydrophobic surface: 458.695	Hydrophilic surface: 131.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01626357
ENAMINE-ZINC05602395