MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02840227

Type: Ionized
Formula: C₁₆H₂₆NO₂S+

SMILES:

S(CC)c1ccccc1C(OCCC[NH+](CC)CC)=O

InChI:

InChI=1/C16H25NO2S/c1-4-17(5-2)12-9-13-19-16(18)14-10-7-8-11-15(14)20-6-3/h7-8,10-11H,4-6,9,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4335 kcal/mol

Physical Properties
Molecular Weight: 296.455 g/mol	logS: -3.84491	SlogP: 2.2702	Reactive groups: 0

Topological Properties
Globularity: 0.093489	Sterimol/B1: 3.14587	Sterimol/B2: 3.82965	Sterimol/B3: 4.22436
Sterimol/B4: 7.63645	Sterimol/L: 15.5845

Surface and Volume Properties
Accessible surface: 604.49	Positive charged surface: 424.299	Negative charged surface: 180.191	Volume: 317.5
Hydrophobic surface: 473.243	Hydrophilic surface: 131.247

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:

MMs02840226
PUBCHEM-ZINC01997662