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MMsINC code: MMs00847593

Type: Neutral
Formula: C₁₃H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C13H19NO4S/c1-4-10(3)12(13(15)16)14-19(17,18)11-7-5-9(2)6-8-11/h5-8,10,12,14H,4H2,1-3H3,(H,15,16)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5811 kcal/mol

Physical Properties
Molecular Weight: 285.364 g/mol	logS: -2.93859	SlogP: 1.77262	Reactive groups: 0

Topological Properties
Globularity: 0.108027	Sterimol/B1: 2.90552	Sterimol/B2: 3.82058	Sterimol/B3: 3.84366
Sterimol/B4: 6.23547	Sterimol/L: 14.5075

Surface and Volume Properties
Accessible surface: 486.355	Positive charged surface: 288.219	Negative charged surface: 198.136	Volume: 261.625
Hydrophobic surface: 320.162	Hydrophilic surface: 166.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00847594
CHEMDIV-ZINC00261890