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MMsINC code: MMs00498397

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C17H19NO5S/c1-2-23-14-10-8-13(9-11-14)16(12-17(19)20)18-24(21,22)15-6-4-3-5-7-15/h3-11,16,18H,2,12H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8175 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.24611	SlogP: 2.6751	Reactive groups: 0

Topological Properties
Globularity: 0.161014	Sterimol/B1: 3.85498	Sterimol/B2: 4.1445	Sterimol/B3: 5.07771
Sterimol/B4: 8.08425	Sterimol/L: 14.8065

Surface and Volume Properties
Accessible surface: 584.767	Positive charged surface: 333.502	Negative charged surface: 251.265	Volume: 316.625
Hydrophobic surface: 403.789	Hydrophilic surface: 180.978

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00498398
CHEMBLOCK-ZINC00106284