MMsINC Database Search


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MMsINC code: MMs01415654

Type: Ionized
Formula: C₁₁H₁₄NO₄S-

SMILES:

S(=O)(=O)(NC(CC)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C11H15NO4S/c1-3-8(2)12-17(15,16)10-6-4-5-9(7-10)11(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.87897 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -2.3089	SlogP: 0.1269	Reactive groups: 0

Topological Properties
Globularity: 0.190616	Sterimol/B1: 3.37666	Sterimol/B2: 4.38751	Sterimol/B3: 4.87721
Sterimol/B4: 5.03308	Sterimol/L: 12.7486

Surface and Volume Properties
Accessible surface: 449.094	Positive charged surface: 231.544	Negative charged surface: 217.549	Volume: 229.75
Hydrophobic surface: 249.202	Hydrophilic surface: 199.892

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

MMs01415653
ENAMINE-ZINC03394198