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MMsINC code: MMs03316638

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1cc(OC)ccc1

InChI:

InChI=1/C19H17NO4S/c1-12-17(19(21)22)25-18(20-12)14-8-6-13(7-9-14)11-24-16-5-3-4-15(10-16)23-2/h3-10H,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8232 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -5.24454	SlogP: 4.67072	Reactive groups: 0

Topological Properties
Globularity: 0.0465206	Sterimol/B1: 2.37269	Sterimol/B2: 3.94275	Sterimol/B3: 4.29484
Sterimol/B4: 6.04409	Sterimol/L: 20.427

Surface and Volume Properties
Accessible surface: 625.419	Positive charged surface: 375.504	Negative charged surface: 249.915	Volume: 327.875
Hydrophobic surface: 499.367	Hydrophilic surface: 126.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03316639
PUBCHEM-ZINC05592513