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MMsINC code: MMs02795294

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(Cc1ccc(cc1)C(O)=O)CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C18H19NO4S/c1-2-23-16-6-4-3-5-15(16)19-17(20)12-24-11-13-7-9-14(10-8-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.966 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.69374	SlogP: 3.9218	Reactive groups: 0

Topological Properties
Globularity: 0.0288262	Sterimol/B1: 1.969	Sterimol/B2: 3.57801	Sterimol/B3: 3.7272
Sterimol/B4: 8.45844	Sterimol/L: 20.0681

Surface and Volume Properties
Accessible surface: 645.298	Positive charged surface: 400.716	Negative charged surface: 244.582	Volume: 324.75
Hydrophobic surface: 446.314	Hydrophilic surface: 198.984

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02795295
PUBCHEM-ZINC01290523