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MMsINC code: MMs02667785

Type: Neutral
Formula: C₁₂H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(CC)CC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C12H17NO4S/c1-3-10(4-2)13-18(16,17)11-7-5-6-9(8-11)12(14)15/h5-8,10,13H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.40255 kcal/mol

Physical Properties
Molecular Weight: 271.337 g/mol	logS: -2.25022	SlogP: 1.8517	Reactive groups: 0

Topological Properties
Globularity: 0.250552	Sterimol/B1: 3.05877	Sterimol/B2: 3.63323	Sterimol/B3: 5.49616
Sterimol/B4: 5.78993	Sterimol/L: 12.369

Surface and Volume Properties
Accessible surface: 456.92	Positive charged surface: 268.602	Negative charged surface: 188.318	Volume: 246
Hydrophobic surface: 260.31	Hydrophilic surface: 196.61

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs02667786
PUBCHEM-ZINC00381827