MMsINC Database Search


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MMsINC code: MMs01586404

Type: Neutral
Formula: C₁₃H₁₀O₅S

SMILES:

s1cccc1C(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C13H10O5S/c14-8-3-4-9(10(15)6-8)13(17)18-7-11(16)12-2-1-5-19-12/h1-6,14-15H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.857 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -2.94863	SlogP: 2.199	Reactive groups: 0

Topological Properties
Globularity: 0.00564357	Sterimol/B1: 2.28925	Sterimol/B2: 2.45705	Sterimol/B3: 3.582
Sterimol/B4: 4.82624	Sterimol/L: 16.4566

Surface and Volume Properties
Accessible surface: 490.66	Positive charged surface: 249.887	Negative charged surface: 240.773	Volume: 237
Hydrophobic surface: 326.39	Hydrophilic surface: 164.27

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.