MMsINC Database Search


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MMsINC code: MMs01885183

Type: Neutral
Formula: C₁₂H₁₄O₆S

SMILES:

S(=O)(=O)(C(C)(C)C)c1c(cccc1C(O)=O)C(O)=O

InChI:

InChI=1/C12H14O6S/c1-12(2,3)19(17,18)9-7(10(13)14)5-4-6-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.918 kcal/mol

Physical Properties
Molecular Weight: 286.304 g/mol	logS: -2.446	SlogP: 1.6552	Reactive groups: 0

Topological Properties
Globularity: 0.193437	Sterimol/B1: 2.25182	Sterimol/B2: 3.82727	Sterimol/B3: 5.58938
Sterimol/B4: 6.32009	Sterimol/L: 10.8282

Surface and Volume Properties
Accessible surface: 423.669	Positive charged surface: 237.625	Negative charged surface: 186.044	Volume: 233.625
Hydrophobic surface: 211.061	Hydrophilic surface: 212.608

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01885184
IBS-ZINC04337856