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MMsINC code: MMs03002650

Type: Neutral
Formula: C₁₄H₁₂O₅S

SMILES:

S(CC(O)=O)c1cc2c(cc(OCC(O)=O)cc2)cc1

InChI:

InChI=1/C14H12O5S/c15-13(16)7-19-11-3-1-10-6-12(20-8-14(17)18)4-2-9(10)5-11/h1-6H,7-8H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8157 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -4.32622	SlogP: 2.4799	Reactive groups: 0

Topological Properties
Globularity: 0.00493885	Sterimol/B1: 2.37327	Sterimol/B2: 2.37713	Sterimol/B3: 2.55958
Sterimol/B4: 5.62691	Sterimol/L: 19.1718

Surface and Volume Properties
Accessible surface: 512.777	Positive charged surface: 267.616	Negative charged surface: 234.09	Volume: 252.625
Hydrophobic surface: 266.383	Hydrophilic surface: 246.394

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03002651
PUBCHEM-ZINC03157019