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MMsINC code: MMs02643655

Type: Ionized
Formula: C₁₃H₂₀NO₂S+

SMILES:

S1CC[NH+](CC1)Cc1ccc(OC)cc1OC

InChI:

InChI=1/C13H19NO2S/c1-15-12-4-3-11(13(9-12)16-2)10-14-5-7-17-8-6-14/h3-4,9H,5-8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5376 kcal/mol

Physical Properties
Molecular Weight: 254.374 g/mol	logS: -2.47342	SlogP: 1.1019	Reactive groups: 0

Topological Properties
Globularity: 0.123485	Sterimol/B1: 3.85489	Sterimol/B2: 4.03987	Sterimol/B3: 4.08061
Sterimol/B4: 5.25145	Sterimol/L: 14.738

Surface and Volume Properties
Accessible surface: 484.846	Positive charged surface: 389.125	Negative charged surface: 95.7211	Volume: 257
Hydrophobic surface: 415.004	Hydrophilic surface: 69.842

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:

MMs02643654
PUBCHEM-ZINC00237556