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MMsINC code: MMs03439593

Type: Ionized
Formula: C₁₆H₂₂NOS+

SMILES:

s1cccc1COc1ccc(cc1)C[NH2+]C(CC)C

InChI:

InChI=1/C16H21NOS/c1-3-13(2)17-11-14-6-8-15(9-7-14)18-12-16-5-4-10-19-16/h4-10,13,17H,3,11-12H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7902 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -3.58213	SlogP: 3.7218	Reactive groups: 0

Topological Properties
Globularity: 0.049429	Sterimol/B1: 2.25512	Sterimol/B2: 3.33251	Sterimol/B3: 3.82084
Sterimol/B4: 6.1926	Sterimol/L: 17.8344

Surface and Volume Properties
Accessible surface: 573.657	Positive charged surface: 353.306	Negative charged surface: 220.352	Volume: 293.5
Hydrophobic surface: 511.549	Hydrophilic surface: 62.108

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:

MMs03439592
PUBCHEM-ZINC05907930