MMsINC Database Search


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MMsINC code: MMs03316676

Type: Ionized
Formula: C₂₀H₁₈NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2805 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.8322	SlogP: 3.72612	Reactive groups: 0

Topological Properties
Globularity: 0.0130089	Sterimol/B1: 2.38382	Sterimol/B2: 2.38816	Sterimol/B3: 3.17871
Sterimol/B4: 8.68642	Sterimol/L: 19.3759

Surface and Volume Properties
Accessible surface: 644.341	Positive charged surface: 365.481	Negative charged surface: 278.86	Volume: 348.125
Hydrophobic surface: 518.263	Hydrophilic surface: 126.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03316675
PUBCHEM-ZINC05592532