MMsINC Database Search


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MMsINC code: MMs02866243

Type: Ionized
Formula: C₁₉H₂₂NO₂S+

SMILES:

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

InChI:

InChI=1/C19H21NO2S/c1-20(2)10-5-11-22-15-8-9-16-17(21)12-14-6-3-4-7-18(14)23-19(16)13-15/h3-4,6-9,13H,5,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3653 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.84457	SlogP: 2.48997	Reactive groups: 0

Topological Properties
Globularity: 0.0363962	Sterimol/B1: 3.3221	Sterimol/B2: 4.49151	Sterimol/B3: 4.57308
Sterimol/B4: 5.63415	Sterimol/L: 18.2465

Surface and Volume Properties
Accessible surface: 608.098	Positive charged surface: 424.685	Negative charged surface: 183.412	Volume: 328.125
Hydrophobic surface: 474.589	Hydrophilic surface: 133.509

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:

MMs02866242
PUBCHEM-ZINC02049847