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MMsINC code: MMs02170086

Type: Ionized
Formula: C₂₃H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(Nc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C23H25N3O2S/c27-29(28,23-9-5-2-6-10-23)24-21-11-13-22(14-12-21)26-17-15-25(16-18-26)19-20-7-3-1-4-8-20/h1-14,24H,15-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5253 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -4.76437	SlogP: 2.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0695262	Sterimol/B1: 3.52493	Sterimol/B2: 3.55271	Sterimol/B3: 4.16796
Sterimol/B4: 7.0097	Sterimol/L: 18.5592

Surface and Volume Properties
Accessible surface: 684.804	Positive charged surface: 433.348	Negative charged surface: 251.456	Volume: 401.375
Hydrophobic surface: 569.776	Hydrophilic surface: 115.028

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:

MMs02170085
MAYBRIDGE-ZINC04347341