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MMsINC code: MMs00196163

Type: Neutral
Formula: C₁₆H₁₉NO₇S

SMILES:

S(=O)(=O)(C)C1C(N(CCCC(O)=O)C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H19NO7S/c1-24-11-7-5-10(6-8-11)13-15(25(2,22)23)14(20)16(21)17(13)9-3-4-12(18)19/h5-8,13,15H,3-4,9H2,1-2H3,(H,18,19)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.721 kcal/mol

Physical Properties
Molecular Weight: 369.394 g/mol	logS: -2.14629	SlogP: 0.5211	Reactive groups: 0

Topological Properties
Globularity: 0.17185	Sterimol/B1: 2.54229	Sterimol/B2: 4.19119	Sterimol/B3: 4.63883
Sterimol/B4: 10.1346	Sterimol/L: 15.2411

Surface and Volume Properties
Accessible surface: 590.147	Positive charged surface: 348.897	Negative charged surface: 241.25	Volume: 318.625
Hydrophobic surface: 357.111	Hydrophilic surface: 233.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs00196164
ASINEX-ZINC00858148