MMsINC Database Search


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MMsINC code: MMs00841858

Type: Ionized
Formula: C₁₀H₁₂NO₅S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C10H13NO5S/c1-2-16-8-3-5-9(6-4-8)17(14,15)11-7-10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0323 kcal/mol

Physical Properties
Molecular Weight: 258.274 g/mol	logS: -1.85674	SlogP: -0.8865	Reactive groups: 0

Topological Properties
Globularity: 0.0726198	Sterimol/B1: 2.63529	Sterimol/B2: 3.57262	Sterimol/B3: 4.43199
Sterimol/B4: 4.557	Sterimol/L: 15.1414

Surface and Volume Properties
Accessible surface: 467.665	Positive charged surface: 249.625	Negative charged surface: 218.041	Volume: 218.875
Hydrophobic surface: 269.413	Hydrophilic surface: 198.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00841857
CHEMDIV-ZINC00216018