MMsINC Database Search


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MMsINC code: MMs00022642

Type: Neutral
Formula: C₈H₁₀O₈S

SMILES:

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

InChI:

InChI=1/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6992 kcal/mol

Physical Properties
Molecular Weight: 266.226 g/mol	logS: -0.32962	SlogP: -0.4246	Reactive groups: 0

Topological Properties
Globularity: 0.267904	Sterimol/B1: 3.23303	Sterimol/B2: 4.32465	Sterimol/B3: 4.51813
Sterimol/B4: 5.43523	Sterimol/L: 11.8116

Surface and Volume Properties
Accessible surface: 428.153	Positive charged surface: 246.175	Negative charged surface: 181.978	Volume: 201.625
Hydrophobic surface: 85.714	Hydrophilic surface: 342.439

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00022643
ALFAAESAR-ZINC02163722