MMsINC Database Search


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MMsINC code: MMs00098690

Type: Neutral
Formula: C₁₃H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C13H19NO4S/c1-9(2)8-12(13(15)16)14-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1968 kcal/mol

Physical Properties
Molecular Weight: 285.364 g/mol	logS: -3.25204	SlogP: 1.77262	Reactive groups: 0

Topological Properties
Globularity: 0.110407	Sterimol/B1: 3.4654	Sterimol/B2: 3.68354	Sterimol/B3: 3.71183
Sterimol/B4: 5.74397	Sterimol/L: 14.9302

Surface and Volume Properties
Accessible surface: 498.753	Positive charged surface: 295.448	Negative charged surface: 203.305	Volume: 265.625
Hydrophobic surface: 321.294	Hydrophilic surface: 177.459

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

MMs00098691
ASINEX-ZINC00247054