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MMsINC code: MMs03661329

Type: Ionized
Formula: C₁₇H₂₆N₃O₃S+

SMILES:

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

InChI:

InChI=1/C17H25N3O3S/c1-13(21)18-16(17(22)20-10-8-19(2)9-11-20)12-24-15-6-4-14(23-3)5-7-15/h4-7,16H,8-12H2,1-3H3,(H,18,21)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4665 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -2.72551	SlogP: -0.3511	Reactive groups: 0

Topological Properties
Globularity: 0.117218	Sterimol/B1: 1.969	Sterimol/B2: 3.21655	Sterimol/B3: 4.73265
Sterimol/B4: 11.4396	Sterimol/L: 15.2603

Surface and Volume Properties
Accessible surface: 644.506	Positive charged surface: 484.183	Negative charged surface: 160.323	Volume: 348.375
Hydrophobic surface: 494.012	Hydrophilic surface: 150.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03661328
PUBCHEM-ZINC06293759