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MMsINC code: MMs00538956

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CC(CC(O)=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H19NO4S/c1-18(23(21,22)16-10-6-3-7-11-16)13-15(12-17(19)20)14-8-4-2-5-9-14/h2-11,15H,12-13H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5271 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -2.88013	SlogP: 2.5656	Reactive groups: 0

Topological Properties
Globularity: 0.23547	Sterimol/B1: 2.04874	Sterimol/B2: 6.03989	Sterimol/B3: 6.06411
Sterimol/B4: 6.53788	Sterimol/L: 13.1996

Surface and Volume Properties
Accessible surface: 545.893	Positive charged surface: 322.596	Negative charged surface: 223.297	Volume: 307.625
Hydrophobic surface: 424.02	Hydrophilic surface: 121.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00538957
CHEMBLOCK-ZINC03626859