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MMsINC code: MMs00844294

Type: Ionized
Formula: C₁₃H₂₀N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N)c1ccc(OC)cc1

InChI:

InChI=1/C13H19N3O4S/c1-20-11-2-4-12(5-3-11)21(18,19)16-8-6-15(7-9-16)10-13(14)17/h2-5H,6-10H2,1H3,(H2,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8689 kcal/mol

Physical Properties
Molecular Weight: 314.386 g/mol	logS: -1.64972	SlogP: -1.9303	Reactive groups: 0

Topological Properties
Globularity: 0.115445	Sterimol/B1: 2.21051	Sterimol/B2: 3.44572	Sterimol/B3: 4.50839
Sterimol/B4: 6.99881	Sterimol/L: 16.3742

Surface and Volume Properties
Accessible surface: 540.846	Positive charged surface: 382.592	Negative charged surface: 158.254	Volume: 285
Hydrophobic surface: 339.061	Hydrophilic surface: 201.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00844293
CHEMDIV-ZINC00224472