MMsINC Database Search


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

MMsINC code: MMs02883990

Type: Ionized
Formula: C₁₆H₂₈NO₂S+

SMILES:

S(CCCCC)c1cc(OC)c(cc1OC)CC[NH2+]C

InChI:

InChI=1/C16H27NO2S/c1-5-6-7-10-20-16-12-14(18-3)13(8-9-17-2)11-15(16)19-4/h11-12,17H,5-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7618 kcal/mol

Physical Properties
Molecular Weight: 298.471 g/mol	logS: -3.84404	SlogP: 2.72177	Reactive groups: 0

Topological Properties
Globularity: 0.0365807	Sterimol/B1: 2.35947	Sterimol/B2: 4.97863	Sterimol/B3: 5.6035
Sterimol/B4: 5.7492	Sterimol/L: 19.8836

Surface and Volume Properties
Accessible surface: 632.181	Positive charged surface: 539.79	Negative charged surface: 92.3904	Volume: 321.5
Hydrophobic surface: 511.606	Hydrophilic surface: 120.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02883989
PUBCHEM-ZINC02193136