MMsINC Database Search


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MMsINC code: MMs02854941

Type: Ionized
Formula: C₁₉H₂₄NO₂S+

SMILES:

S(Cc1ccccc1)c1ccccc1CC(OCC[NH+](C)C)=O

InChI:

InChI=1/C19H23NO2S/c1-20(2)12-13-22-19(21)14-17-10-6-7-11-18(17)23-15-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8306 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -4.49088	SlogP: 2.47547	Reactive groups: 1

Topological Properties
Globularity: 0.198532	Sterimol/B1: 1.97139	Sterimol/B2: 3.67266	Sterimol/B3: 6.24885
Sterimol/B4: 6.9974	Sterimol/L: 14.5041

Surface and Volume Properties
Accessible surface: 564.18	Positive charged surface: 403.918	Negative charged surface: 160.262	Volume: 342
Hydrophobic surface: 482.965	Hydrophilic surface: 81.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02854940
PUBCHEM-ZINC02019281