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MMsINC code: MMs00847586

Type: Neutral
Formula: C₁₂H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(CCC)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C12H17NO4S/c1-3-4-11(12(14)15)13-18(16,17)10-7-5-9(2)6-8-10/h5-8,11,13H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.943 kcal/mol

Physical Properties
Molecular Weight: 271.337 g/mol	logS: -2.73682	SlogP: 1.52662	Reactive groups: 0

Topological Properties
Globularity: 0.085505	Sterimol/B1: 3.43678	Sterimol/B2: 3.438	Sterimol/B3: 4.46376
Sterimol/B4: 5.05724	Sterimol/L: 14.958

Surface and Volume Properties
Accessible surface: 478.11	Positive charged surface: 284.641	Negative charged surface: 193.47	Volume: 248.625
Hydrophobic surface: 313.583	Hydrophilic surface: 164.527

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00847587
CHEMDIV-ZINC00261880