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MMsINC code: MMs03219621

Type: Neutral
Formula: C₁₃H₁₇NO₄S

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)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4117 kcal/mol

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

Topological Properties
Globularity: 0.0659319	Sterimol/B1: 2.0738	Sterimol/B2: 3.64714	Sterimol/B3: 3.82446
Sterimol/B4: 7.52393	Sterimol/L: 15.7897

Surface and Volume Properties
Accessible surface: 531.919	Positive charged surface: 312.172	Negative charged surface: 219.747	Volume: 263.25
Hydrophobic surface: 340.473	Hydrophilic surface: 191.446

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

MMs03219622
PUBCHEM-ZINC05167395