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MMsINC code: MMs00979535

Type: Ionized
Formula: C₂₁H₂₈FN₄OS+

SMILES:

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

InChI:

InChI=1/C21H27FN4OS/c1-4-6-12-26(5-2)13-11-23-20(27)18-14-16-19(24-25(3)21(16)28-18)15-9-7-8-10-17(15)22/h7-10,14H,4-6,11-13H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5155 kcal/mol

Physical Properties
Molecular Weight: 403.546 g/mol	logS: -6.21398	SlogP: 3.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0531645	Sterimol/B1: 2.46339	Sterimol/B2: 3.05492	Sterimol/B3: 5.39914
Sterimol/B4: 8.47486	Sterimol/L: 19.418

Surface and Volume Properties
Accessible surface: 732.698	Positive charged surface: 489.375	Negative charged surface: 238.6	Volume: 397.625
Hydrophobic surface: 617.275	Hydrophilic surface: 115.423

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:

MMs00979534
CHEMDIV-ZINC05022594