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MMsINC code: MMs03219631

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2034 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.32355	SlogP: 1.138	Reactive groups: 0

Topological Properties
Globularity: 0.103724	Sterimol/B1: 2.11251	Sterimol/B2: 3.64083	Sterimol/B3: 3.97972
Sterimol/B4: 7.62362	Sterimol/L: 13.7368

Surface and Volume Properties
Accessible surface: 524.339	Positive charged surface: 324.77	Negative charged surface: 199.569	Volume: 263.25
Hydrophobic surface: 338.324	Hydrophilic surface: 186.015

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

MMs03219632
PUBCHEM-ZINC05167406