MMsINC Database Search


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MMsINC code: MMs02664338

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(OCC)=O)c(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO5S/c1-3-22-16(19)14-10-12(6-9-15(14)18)17-23(20,21)13-7-4-11(2)5-8-13/h4-10,17-18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2854 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.86763	SlogP: 2.67812	Reactive groups: 0

Topological Properties
Globularity: 0.228605	Sterimol/B1: 2.57218	Sterimol/B2: 4.09227	Sterimol/B3: 5.22681
Sterimol/B4: 7.97427	Sterimol/L: 13.5441

Surface and Volume Properties
Accessible surface: 577.341	Positive charged surface: 346	Negative charged surface: 231.341	Volume: 298.875
Hydrophobic surface: 397.741	Hydrophilic surface: 179.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.