MMsINC Database Search


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MMsINC code: MMs03316464

Type: Ionized
Formula: C₁₅H₁₆NO₂S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H17NO2S/c1-9-12(14(17)18)19-13(16-9)10-5-7-11(8-6-10)15(2,3)4/h5-8H,1-4H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4568 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -5.65591	SlogP: 2.77952	Reactive groups: 0

Topological Properties
Globularity: 0.0401366	Sterimol/B1: 2.45298	Sterimol/B2: 3.6533	Sterimol/B3: 3.66204
Sterimol/B4: 6.19943	Sterimol/L: 15.5086

Surface and Volume Properties
Accessible surface: 504.32	Positive charged surface: 280.387	Negative charged surface: 223.933	Volume: 265.875
Hydrophobic surface: 360.802	Hydrophilic surface: 143.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs03316463
PUBCHEM-ZINC05592380