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MMsINC code: MMs03219623

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)=59.5288 kcal/mol

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

Topological Properties
Globularity: 0.0626947	Sterimol/B1: 2.06822	Sterimol/B2: 3.54956	Sterimol/B3: 3.82521
Sterimol/B4: 7.55015	Sterimol/L: 15.8514

Surface and Volume Properties
Accessible surface: 531.422	Positive charged surface: 311.298	Negative charged surface: 220.124	Volume: 263.625
Hydrophobic surface: 339.966	Hydrophilic surface: 191.456

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

MMs03219624
PUBCHEM-ZINC05167396