MMsINC Database Search


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MMsINC code: MMs02635078

Type: Neutral
Formula: C₁₅H₁₂O₅S

SMILES:

S(=O)(=O)(c1ccccc1C(=O)C)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12O5S/c1-10(16)11-6-2-4-8-13(11)21(19,20)14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.879 kcal/mol

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -3.6311	SlogP: 2.4202	Reactive groups: 0

Topological Properties
Globularity: 0.215758	Sterimol/B1: 2.31663	Sterimol/B2: 2.64042	Sterimol/B3: 5.03328
Sterimol/B4: 8.50657	Sterimol/L: 11.9372

Surface and Volume Properties
Accessible surface: 463.557	Positive charged surface: 249.205	Negative charged surface: 214.352	Volume: 256.625
Hydrophobic surface: 342.59	Hydrophilic surface: 120.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02635079
PUBCHEM-ZINC00136351