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MMsINC code: MMs02866245

Type: Ionized
Formula: C₂₂H₂₆NO₂S+

SMILES:

S1c2c(ccc(OCCC[NH+]3CCCCC3)c2)C(=O)Cc2c1cccc2

InChI:

InChI=1/C22H25NO2S/c24-20-15-17-7-2-3-8-21(17)26-22-16-18(9-10-19(20)22)25-14-6-13-23-11-4-1-5-12-23/h2-3,7-10,16H,1,4-6,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5505 kcal/mol

Physical Properties
Molecular Weight: 368.521 g/mol	logS: -5.59872	SlogP: 3.41427	Reactive groups: 0

Topological Properties
Globularity: 0.0419367	Sterimol/B1: 2.51105	Sterimol/B2: 3.50227	Sterimol/B3: 5.55813
Sterimol/B4: 6.75076	Sterimol/L: 19.6846

Surface and Volume Properties
Accessible surface: 653.904	Positive charged surface: 452.893	Negative charged surface: 201.012	Volume: 367.5
Hydrophobic surface: 558.4	Hydrophilic surface: 95.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02866244
PUBCHEM-ZINC02049848