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MMsINC code: MMs02958379

Type: Ionized
Formula: C₂₂H₂₆N₃O₂S+

SMILES:

S1CC(=O)N(c2c1cccc2)CC(=O)NCCC[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C22H25N3O2S/c26-21(15-25-19-8-3-4-9-20(19)28-16-22(25)27)23-11-5-12-24-13-10-17-6-1-2-7-18(17)14-24/h1-4,6-9H,5,10-16H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2588 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -4.85083	SlogP: 1.53917	Reactive groups: 0

Topological Properties
Globularity: 0.0509479	Sterimol/B1: 2.34096	Sterimol/B2: 4.34868	Sterimol/B3: 5.15534
Sterimol/B4: 5.15614	Sterimol/L: 20.837

Surface and Volume Properties
Accessible surface: 684.815	Positive charged surface: 447.054	Negative charged surface: 237.761	Volume: 389.25
Hydrophobic surface: 554.237	Hydrophilic surface: 130.578

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:

MMs02958378
PUBCHEM-ZINC02913027