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MMsINC code: MMs00979562

Type: Ionized
Formula: C₂₀H₂₆FN₄OS+

SMILES:

s1c2n(nc(c2cc1C(=O)NCC[NH+](CCCC)C)-c1ccccc1F)C

InChI:

InChI=1/C20H25FN4OS/c1-4-5-11-24(2)12-10-22-19(26)17-13-15-18(23-25(3)20(15)27-17)14-8-6-7-9-16(14)21/h6-9,13H,4-5,10-12H2,1-3H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6225 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -5.88677	SlogP: 2.8447	Reactive groups: 0

Topological Properties
Globularity: 0.0555497	Sterimol/B1: 2.4412	Sterimol/B2: 5.23876	Sterimol/B3: 5.69539
Sterimol/B4: 6.27508	Sterimol/L: 20.4301

Surface and Volume Properties
Accessible surface: 701.149	Positive charged surface: 482.666	Negative charged surface: 214.693	Volume: 379.125
Hydrophobic surface: 585.449	Hydrophilic surface: 115.7

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

search links for this molecule:

Parent related molecule:

MMs00979561
CHEMDIV-ZINC05022675