MMsINC Database Search


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MMsINC code: MMs03316526

Type: Ionized
Formula: C₂₀H₁₈NO₄S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cc(OC)c(OCc2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4334 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.97891	SlogP: 3.64444	Reactive groups: 0

Topological Properties
Globularity: 0.0278273	Sterimol/B1: 3.58497	Sterimol/B2: 3.7084	Sterimol/B3: 4.4916
Sterimol/B4: 5.7228	Sterimol/L: 20.6433

Surface and Volume Properties
Accessible surface: 649.039	Positive charged surface: 384.585	Negative charged surface: 264.454	Volume: 345.875
Hydrophobic surface: 540.741	Hydrophilic surface: 108.298

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:

MMs03316525
PUBCHEM-ZINC05592414