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MMsINC code: MMs00426819

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

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

InChI:

InChI=1/C14H20N2O5S/c1-9(2)8-13(14(18)19)16-22(20,21)12-6-4-11(5-7-12)15-10(3)17/h4-7,9,13,16H,8H2,1-3H3,(H,15,17)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2111 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.98757	SlogP: 1.4226	Reactive groups: 0

Topological Properties
Globularity: 0.0714307	Sterimol/B1: 2.91726	Sterimol/B2: 4.05929	Sterimol/B3: 4.4445
Sterimol/B4: 5.03831	Sterimol/L: 17.2936

Surface and Volume Properties
Accessible surface: 545.522	Positive charged surface: 322.205	Negative charged surface: 223.317	Volume: 295
Hydrophobic surface: 318.974	Hydrophilic surface: 226.548

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00426820
ASINEX-ZINC04996499