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MMsINC code: MMs01341352

Type: Neutral
Formula: C₁₃H₁₉NO₅S

SMILES:

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

InChI:

InChI=1/C13H19NO5S/c1-4-9(2)12(13(15)16)14-20(17,18)11-7-5-10(19-3)6-8-11/h5-9,12,14H,4H2,1-3H3,(H,15,16)/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6098 kcal/mol

Physical Properties
Molecular Weight: 301.363 g/mol	logS: -2.51505	SlogP: 1.4728	Reactive groups: 0

Topological Properties
Globularity: 0.107048	Sterimol/B1: 3.20354	Sterimol/B2: 3.65997	Sterimol/B3: 4.54694
Sterimol/B4: 5.56467	Sterimol/L: 15.4636

Surface and Volume Properties
Accessible surface: 505.104	Positive charged surface: 315.667	Negative charged surface: 189.437	Volume: 271.375
Hydrophobic surface: 324.703	Hydrophilic surface: 180.401

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01341353
ENAMINE-ZINC03269033