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MMsINC code: MMs03219622

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(CC(O)c1ccccc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H17NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11-12,16H,7-8H2,1H3,(H,14,15)(H,17,18)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2787 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.584	SlogP: -0.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0844542	Sterimol/B1: 2.36479	Sterimol/B2: 3.86658	Sterimol/B3: 4.12606
Sterimol/B4: 7.5766	Sterimol/L: 15.6747

Surface and Volume Properties
Accessible surface: 524.629	Positive charged surface: 292.045	Negative charged surface: 232.584	Volume: 261.625
Hydrophobic surface: 344.651	Hydrophilic surface: 179.978

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

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:

MMs03219621
PUBCHEM-ZINC05167395