MMsINC Database Search


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MMsINC code: MMs01226046

Type: Neutral
Formula: C₁₃H₁₀O₄S

SMILES:

s1cccc1C(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C13H10O4S/c14-10-5-3-9(4-6-10)13(16)17-8-11(15)12-2-1-7-18-12/h1-7,14H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4918 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -3.31058	SlogP: 2.4934	Reactive groups: 0

Topological Properties
Globularity: 0.00450899	Sterimol/B1: 2.35702	Sterimol/B2: 2.39257	Sterimol/B3: 3.36199
Sterimol/B4: 4.46724	Sterimol/L: 16.4824

Surface and Volume Properties
Accessible surface: 480.021	Positive charged surface: 232.324	Negative charged surface: 247.698	Volume: 230.25
Hydrophobic surface: 352.099	Hydrophilic surface: 127.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.