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MMsINC code: MMs01446927

Type: Neutral
Formula: C₁₇H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)C[NH+](C)C2CCCCC2)cc1

InChI:

InChI=1/C17H27N3O3S/c1-19(2)24(22,23)16-11-9-14(10-12-16)18-17(21)13-20(3)15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7101 kcal/mol

Physical Properties
Molecular Weight: 354.495 g/mol	logS: -2.84517	SlogP: 0.7228	Reactive groups: 0

Topological Properties
Globularity: 0.0671161	Sterimol/B1: 2.3426	Sterimol/B2: 3.40275	Sterimol/B3: 4.22318
Sterimol/B4: 7.64501	Sterimol/L: 16.6302

Surface and Volume Properties
Accessible surface: 621.383	Positive charged surface: 469.473	Negative charged surface: 151.91	Volume: 348.125
Hydrophobic surface: 496.522	Hydrophilic surface: 124.861

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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Ions/Tautomers related molecules

MMs01446928
ENAMINE-ZINC03445257