MMsINC Database Search


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MMsINC code: MMs03316495

Type: Ionized
Formula: C₁₅H₁₆NO₄S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cccc(OC)c1OCCC

InChI:

InChI=1/C15H17NO4S/c1-4-8-20-12-10(6-5-7-11(12)19-3)14-16-9(2)13(21-14)15(17)18/h5-7H,4,8H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4992 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -4.26607	SlogP: 2.27942	Reactive groups: 0

Topological Properties
Globularity: 0.114772	Sterimol/B1: 2.42983	Sterimol/B2: 2.87651	Sterimol/B3: 5.68405
Sterimol/B4: 9.61556	Sterimol/L: 14.5277

Surface and Volume Properties
Accessible surface: 544.956	Positive charged surface: 342.593	Negative charged surface: 202.363	Volume: 283.25
Hydrophobic surface: 425.039	Hydrophilic surface: 119.917

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:

MMs03316494
PUBCHEM-ZINC05592396