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MMsINC code: MMs03188887

Type: Ionized
Formula: C₁₄H₂₄NOS+

SMILES:

S(Cc1ccc(OCCCCC)cc1)CC[NH3+]

InChI:

InChI=1/C14H23NOS/c1-2-3-4-10-16-14-7-5-13(6-8-14)12-17-11-9-15/h5-8H,2-4,9-12,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1161 kcal/mol

Physical Properties
Molecular Weight: 254.418 g/mol	logS: -3.62709	SlogP: 2.9971	Reactive groups: 0

Topological Properties
Globularity: 0.0237967	Sterimol/B1: 2.41039	Sterimol/B2: 3.1982	Sterimol/B3: 3.43179
Sterimol/B4: 5.34591	Sterimol/L: 20.6923

Surface and Volume Properties
Accessible surface: 576.698	Positive charged surface: 443.097	Negative charged surface: 133.601	Volume: 277.25
Hydrophobic surface: 432.624	Hydrophilic surface: 144.074

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:

MMs03188886
PUBCHEM-ZINC05007614