MMsINC Database Search


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MMsINC code: MMs03177436

Type: Neutral
Formula: C₁₁H₁₀O₆S

SMILES:

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

InChI:

InChI=1/C11H10O6S/c12-9(13)5-8(11(16)17)18-7-4-2-1-3-6(7)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5583 kcal/mol

Physical Properties
Molecular Weight: 270.261 g/mol	logS: -2.24928	SlogP: 1.4048	Reactive groups: 0

Topological Properties
Globularity: 0.16827	Sterimol/B1: 2.69257	Sterimol/B2: 3.17624	Sterimol/B3: 5.17063
Sterimol/B4: 6.13882	Sterimol/L: 12.1933

Surface and Volume Properties
Accessible surface: 443.37	Positive charged surface: 244.803	Negative charged surface: 198.567	Volume: 219.125
Hydrophobic surface: 177.494	Hydrophilic surface: 265.876

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03177437
PUBCHEM-ZINC04831817