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MMsINC code: MMs03150542

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S(C(=O)C)CC(NC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C13H15NO5S/c1-9(15)20-8-11(12(16)17)14-13(18)19-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,18)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2635 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -2.99022	SlogP: 1.9121	Reactive groups: 0

Topological Properties
Globularity: 0.0507098	Sterimol/B1: 2.11594	Sterimol/B2: 3.21131	Sterimol/B3: 3.57764
Sterimol/B4: 9.00727	Sterimol/L: 15.6361

Surface and Volume Properties
Accessible surface: 550.382	Positive charged surface: 310.471	Negative charged surface: 239.911	Volume: 265.625
Hydrophobic surface: 345.139	Hydrophilic surface: 205.243

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03150543
PUBCHEM-ZINC04667900