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MMsINC code: MMs03042023

Type: Ionized
Formula: C₂₂H₂₅N₂OS+

SMILES:

s1c2c(cc1-c1[nH]c3c(cc(OCC)cc3)c1CCCC[NH3+])cccc2

InChI:

InChI=1/C22H24N2OS/c1-2-25-16-10-11-19-18(14-16)17(8-5-6-12-23)22(24-19)21-13-15-7-3-4-9-20(15)26-21/h3-4,7,9-11,13-14,24H,2,5-6,8,12,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4103 kcal/mol

Physical Properties
Molecular Weight: 365.521 g/mol	logS: -6.02232	SlogP: 5.01287	Reactive groups: 0

Topological Properties
Globularity: 0.0510768	Sterimol/B1: 3.73014	Sterimol/B2: 3.81047	Sterimol/B3: 5.3361
Sterimol/B4: 7.60131	Sterimol/L: 19.3042

Surface and Volume Properties
Accessible surface: 682.464	Positive charged surface: 464.69	Negative charged surface: 208.154	Volume: 370.5
Hydrophobic surface: 555.968	Hydrophilic surface: 126.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03042022
PUBCHEM-ZINC03687389