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MMsINC code: MMs02387169

Type: Ionized
Formula: C₁₆H₂₄NOS+

SMILES:

S=C(OCCC[NH+]1CCCCC1C)c1ccccc1

InChI:

InChI=1/C16H23NOS/c1-14-8-5-6-11-17(14)12-7-13-18-16(19)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0862 kcal/mol

Physical Properties
Molecular Weight: 278.44 g/mol	logS: -4.17652	SlogP: 2.2261	Reactive groups: 0

Topological Properties
Globularity: 0.043558	Sterimol/B1: 2.46381	Sterimol/B2: 3.07421	Sterimol/B3: 4.39492
Sterimol/B4: 6.71533	Sterimol/L: 16.5392

Surface and Volume Properties
Accessible surface: 562.606	Positive charged surface: 377.859	Negative charged surface: 184.747	Volume: 297.5
Hydrophobic surface: 464.048	Hydrophilic surface: 98.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02387168
NCID-ZINC04429001