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MMsINC code: MMs03222516

Type: Neutral
Formula: C₁₂H₁₃NO₅S

SMILES:

S(C(=C)c1ccccc1O)CC(NC(O)=O)C(O)=O

InChI:

InChI=1/C12H13NO5S/c1-7(8-4-2-3-5-10(8)14)19-6-9(11(15)16)13-12(17)18/h2-5,9,13-14H,1,6H2,(H,15,16)(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3858 kcal/mol

Physical Properties
Molecular Weight: 283.304 g/mol	logS: -2.38305	SlogP: 1.8169	Reactive groups: 0

Topological Properties
Globularity: 0.108604	Sterimol/B1: 2.15967	Sterimol/B2: 2.99097	Sterimol/B3: 4.71666
Sterimol/B4: 7.10304	Sterimol/L: 14.3136

Surface and Volume Properties
Accessible surface: 499.063	Positive charged surface: 277.398	Negative charged surface: 221.665	Volume: 246.25
Hydrophobic surface: 212.096	Hydrophilic surface: 286.967

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03222517
PUBCHEM-ZINC05192626