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MMsINC code: MMs00847598

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)=26.1707 kcal/mol

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

Topological Properties
Globularity: 0.190681	Sterimol/B1: 2.17686	Sterimol/B2: 3.55603	Sterimol/B3: 4.86963
Sterimol/B4: 8.08373	Sterimol/L: 12.9548

Surface and Volume Properties
Accessible surface: 491.162	Positive charged surface: 279.065	Negative charged surface: 212.097	Volume: 264
Hydrophobic surface: 304.255	Hydrophilic surface: 186.907

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

MMs00847599
CHEMDIV-ZINC00261893