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MMsINC code: MMs03316675

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccccc1OCC

InChI:

InChI=1/C20H19NO4S/c1-3-24-16-6-4-5-7-17(16)25-12-14-8-10-15(11-9-14)19-21-13(2)18(26-19)20(22)23/h4-11H,3,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6194 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.57175	SlogP: 5.06082	Reactive groups: 0

Topological Properties
Globularity: 0.0577284	Sterimol/B1: 2.30594	Sterimol/B2: 4.20162	Sterimol/B3: 4.20963
Sterimol/B4: 8.72699	Sterimol/L: 19.3114

Surface and Volume Properties
Accessible surface: 661.411	Positive charged surface: 391.528	Negative charged surface: 269.883	Volume: 346.375
Hydrophobic surface: 518.587	Hydrophilic surface: 142.824

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03316676
PUBCHEM-ZINC05592532