MMsINC Database Search


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

MMsINC code: MMs02862580

Type: Ionized
Formula: C₁₈H₂₂NOS+

SMILES:

S1c2c(cccc2)C(OCC[NH+](C)C)Cc2c1cccc2

InChI:

InChI=1/C18H21NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,16H,11-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6944 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -4.40371	SlogP: 2.69157	Reactive groups: 0

Topological Properties
Globularity: 0.278902	Sterimol/B1: 3.91511	Sterimol/B2: 4.46961	Sterimol/B3: 4.92749
Sterimol/B4: 6.14882	Sterimol/L: 12.6512

Surface and Volume Properties
Accessible surface: 519.56	Positive charged surface: 363.683	Negative charged surface: 155.878	Volume: 311.75
Hydrophobic surface: 445.466	Hydrophilic surface: 74.094

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:

MMs02862579
PUBCHEM-ZINC02039479