MMsINC Database Search


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MMsINC code: MMs02318279

Type: Neutral
Formula: C₁₃H₁₆O₅S₂

SMILES:

S(C(SCC(O)=O)c1ccccc1OCC)CC(O)=O

InChI:

InChI=1/C13H16O5S2/c1-2-18-10-6-4-3-5-9(10)13(19-7-11(14)15)20-8-12(16)17/h3-6,13H,2,7-8H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7764 kcal/mol

Physical Properties
Molecular Weight: 316.398 g/mol	logS: -3.5922	SlogP: 2.815	Reactive groups: 0

Topological Properties
Globularity: 0.163725	Sterimol/B1: 3.16366	Sterimol/B2: 4.50258	Sterimol/B3: 5.5663
Sterimol/B4: 7.73844	Sterimol/L: 12.8474

Surface and Volume Properties
Accessible surface: 523.856	Positive charged surface: 323.909	Negative charged surface: 199.947	Volume: 276.625
Hydrophobic surface: 286.507	Hydrophilic surface: 237.349

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02318280
NCID-ZINC01685026