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MMsINC code: MMs02776302

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

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

InChI:

InChI=1/C18H21NO5S/c1-3-24-15-8-6-14(7-9-15)17(12-18(20)21)19-25(22,23)16-10-4-13(2)5-11-16/h4-11,17,19H,3,12H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4348 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.72003	SlogP: 2.98352	Reactive groups: 0

Topological Properties
Globularity: 0.161956	Sterimol/B1: 3.17757	Sterimol/B2: 3.84949	Sterimol/B3: 5.19784
Sterimol/B4: 8.89936	Sterimol/L: 15.8831

Surface and Volume Properties
Accessible surface: 615.542	Positive charged surface: 365.799	Negative charged surface: 249.743	Volume: 331.75
Hydrophobic surface: 434.233	Hydrophilic surface: 181.309

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

MMs02776303
PUBCHEM-ZINC01131374