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MMsINC code: MMs00522708

Type: Ionized
Formula: C₂₀H₂₄FN₄O₂S+

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCCC1)c1ccc(F)cc1

InChI:

InChI=1/C20H23FN4O2S/c1-24-19-10-7-16(23-28(26,27)17-8-5-15(21)6-9-17)13-18(19)22-20(24)14-25-11-3-2-4-12-25/h5-10,13,23H,2-4,11-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2822 kcal/mol

Physical Properties
Molecular Weight: 403.502 g/mol	logS: -4.08844	SlogP: 2.7076	Reactive groups: 0

Topological Properties
Globularity: 0.119327	Sterimol/B1: 2.40049	Sterimol/B2: 3.478	Sterimol/B3: 5.45504
Sterimol/B4: 7.89445	Sterimol/L: 16.7617

Surface and Volume Properties
Accessible surface: 639.516	Positive charged surface: 419.017	Negative charged surface: 220.499	Volume: 373
Hydrophobic surface: 521.615	Hydrophilic surface: 117.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00522707
CHEMBLOCK-ZINC01428977