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MMsINC code: MMs01517647

Type: Ionized
Formula: C₂₀H₂₄F₂N₃OS+

SMILES:

S(C(F)F)c1ccc(NC(=O)CN2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H23F2N3OS/c21-20(22)27-18-8-6-17(7-9-18)23-19(26)15-25-12-10-24(11-13-25)14-16-4-2-1-3-5-16/h1-9,20H,10-15H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3221 kcal/mol

Physical Properties
Molecular Weight: 392.494 g/mol	logS: -4.38037	SlogP: 3.0268	Reactive groups: 0

Topological Properties
Globularity: 0.0636567	Sterimol/B1: 2.4566	Sterimol/B2: 3.20024	Sterimol/B3: 4.40841
Sterimol/B4: 8.41377	Sterimol/L: 18.8023

Surface and Volume Properties
Accessible surface: 675.069	Positive charged surface: 413.105	Negative charged surface: 261.964	Volume: 369.375
Hydrophobic surface: 500.996	Hydrophilic surface: 174.073

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:

MMs01517646
ENAMINE-ZINC03582690