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MMsINC code: MMs00837067

Type: Neutral
Formula: C₁₄H₁₂O₅S

SMILES:

s1c(-c2ccc(OC)cc2)c(cc1C(O)=O)CC(O)=O

InChI:

InChI=1/C14H12O5S/c1-19-10-4-2-8(3-5-10)13-9(7-12(15)16)6-11(20-13)14(17)18/h2-6H,7H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2483 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -3.63738	SlogP: 2.74897	Reactive groups: 0

Topological Properties
Globularity: 0.0905247	Sterimol/B1: 3.30981	Sterimol/B2: 3.74556	Sterimol/B3: 4.10375
Sterimol/B4: 6.50384	Sterimol/L: 15.3885

Surface and Volume Properties
Accessible surface: 498.983	Positive charged surface: 289.245	Negative charged surface: 209.737	Volume: 253
Hydrophobic surface: 300.912	Hydrophilic surface: 198.071

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

MMs00837068
CHEMDIV-ZINC00188868