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MMsINC code: MMs00559335

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(OC(C)C)cc1)c1ccccc1

InChI:

InChI=1/C18H21NO5S/c1-13(2)24-15-10-8-14(9-11-15)17(12-18(20)21)19-25(22,23)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1375 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.57332	SlogP: 3.0636	Reactive groups: 0

Topological Properties
Globularity: 0.16022	Sterimol/B1: 3.51454	Sterimol/B2: 5.27841	Sterimol/B3: 5.74386
Sterimol/B4: 6.29821	Sterimol/L: 13.9691

Surface and Volume Properties
Accessible surface: 609.018	Positive charged surface: 347.431	Negative charged surface: 261.587	Volume: 331.875
Hydrophobic surface: 408.685	Hydrophilic surface: 200.333

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

MMs00559336
CHEMBLOCK-ZINC04580862