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MMsINC code: MMs03316618

Type: Ionized
Formula: C₁₉H₁₆NO₃S-

SMILES:

s1cc(nc1-c1ccc(cc1)COc1ccccc1C)CC(=O)[O-]

InChI:

InChI=1/C19H17NO3S/c1-13-4-2-3-5-17(13)23-11-14-6-8-15(9-7-14)19-20-16(12-24-19)10-18(21)22/h2-9,12H,10-11H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0919 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.36316	SlogP: 3.25629	Reactive groups: 0

Topological Properties
Globularity: 0.050945	Sterimol/B1: 2.37174	Sterimol/B2: 3.68686	Sterimol/B3: 4.09833
Sterimol/B4: 6.00692	Sterimol/L: 20.0298

Surface and Volume Properties
Accessible surface: 610.939	Positive charged surface: 314.727	Negative charged surface: 296.213	Volume: 319.125
Hydrophobic surface: 504.145	Hydrophilic surface: 106.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03316617
PUBCHEM-ZINC05592502