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MMsINC code: MMs03120343

Type: Neutral
Formula: C₁₂H₁₁NO₄S

SMILES:

S(C(CC(O)=O)C(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO4S/c14-11(15)5-9(12(16)17)18-10-6-13-8-4-2-1-3-7(8)10/h1-4,6,9,13H,5H2,(H,14,15)(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8024 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -2.56978	SlogP: 2.1879	Reactive groups: 0

Topological Properties
Globularity: 0.0879273	Sterimol/B1: 2.62043	Sterimol/B2: 3.04617	Sterimol/B3: 3.83623
Sterimol/B4: 6.12047	Sterimol/L: 13.8952

Surface and Volume Properties
Accessible surface: 460.971	Positive charged surface: 246.224	Negative charged surface: 208.903	Volume: 227.75
Hydrophobic surface: 229.986	Hydrophilic surface: 230.985

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03120344
PUBCHEM-ZINC04419387