MMsINC Database Search


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MMsINC code: MMs03173312

Type: Ionized
Formula: C₁₀H₁₁O₅S-

SMILES:

S(=O)(=O)([O-])C(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C10H12O5S/c1-2-15-10(11)9(16(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9572 kcal/mol

Physical Properties
Molecular Weight: 243.259 g/mol	logS: -2.18589	SlogP: 0.9315	Reactive groups: 0

Topological Properties
Globularity: 0.156242	Sterimol/B1: 2.33583	Sterimol/B2: 3.41255	Sterimol/B3: 3.98656
Sterimol/B4: 5.55293	Sterimol/L: 13.2571

Surface and Volume Properties
Accessible surface: 430.917	Positive charged surface: 218.533	Negative charged surface: 212.384	Volume: 204.75
Hydrophobic surface: 283.353	Hydrophilic surface: 147.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03173311
PUBCHEM-ZINC04800550