MMsINC Database Search


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MMsINC code: MMs02840238

Type: Ionized
Formula: C₁₈H₂₈NO₂S+

SMILES:

S(CCCC)c1ccc(cc1)C(OCC[NH+]1CCCCC1)=O

InChI:

InChI=1/C18H27NO2S/c1-2-3-15-22-17-9-7-16(8-10-17)18(20)21-14-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6518 kcal/mol

Physical Properties
Molecular Weight: 322.493 g/mol	logS: -4.45986	SlogP: 2.8044	Reactive groups: 0

Topological Properties
Globularity: 0.0671487	Sterimol/B1: 3.52002	Sterimol/B2: 3.93311	Sterimol/B3: 4.63228
Sterimol/B4: 6.65487	Sterimol/L: 17.9166

Surface and Volume Properties
Accessible surface: 636.816	Positive charged surface: 470.811	Negative charged surface: 166.006	Volume: 340.875
Hydrophobic surface: 527.459	Hydrophilic surface: 109.357

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

search links for this molecule:

Parent related molecule:

MMs02840237
PUBCHEM-ZINC01997668