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MMsINC code: MMs03219650

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(C(CCO)c1ccccc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C14H19NO4S/c1-10(17)15-12(14(18)19)9-20-13(7-8-16)11-5-3-2-4-6-11/h2-6,12-13,16H,7-9H2,1H3,(H,15,17)(H,18,19)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.059 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.52532	SlogP: 1.5281	Reactive groups: 0

Topological Properties
Globularity: 0.114152	Sterimol/B1: 3.65674	Sterimol/B2: 3.98215	Sterimol/B3: 5.767
Sterimol/B4: 6.80765	Sterimol/L: 13.9542

Surface and Volume Properties
Accessible surface: 550.106	Positive charged surface: 344.82	Negative charged surface: 205.286	Volume: 280.625
Hydrophobic surface: 355.417	Hydrophilic surface: 194.689

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03219651
PUBCHEM-ZINC05167425