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MMsINC code: MMs03506711

Type: Ionized
Formula: C₁₂H₂₀NO₂S+

SMILES:

S(C)c1cc(OC)c(OC)cc1CC([NH3+])C

InChI:

InChI=1/C12H19NO2S/c1-8(13)5-9-6-10(14-2)11(15-3)7-12(9)16-4/h6-8H,5,13H2,1-4H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7906 kcal/mol

Physical Properties
Molecular Weight: 242.363 g/mol	logS: -2.53625	SlogP: 1.59857	Reactive groups: 0

Topological Properties
Globularity: 0.14355	Sterimol/B1: 3.5334	Sterimol/B2: 3.77343	Sterimol/B3: 5.35499
Sterimol/B4: 6.60073	Sterimol/L: 13.2766

Surface and Volume Properties
Accessible surface: 486.132	Positive charged surface: 382.528	Negative charged surface: 103.604	Volume: 249.875
Hydrophobic surface: 381.141	Hydrophilic surface: 104.991

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

MMs03506710
PUBCHEM-ZINC06036795