MMsINC Database Search


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MMsINC code: MMs03316514

Type: Ionized
Formula: C₁₉H₁₆NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(OCc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H17NO3S/c1-12-3-5-14(6-4-12)11-23-16-9-7-15(8-10-16)18-20-13(2)17(24-18)19(21)22/h3-10H,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4526 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.92853	SlogP: 3.63584	Reactive groups: 0

Topological Properties
Globularity: 0.0253873	Sterimol/B1: 3.62159	Sterimol/B2: 3.67907	Sterimol/B3: 4.13694
Sterimol/B4: 4.48083	Sterimol/L: 20.6363

Surface and Volume Properties
Accessible surface: 608.025	Positive charged surface: 324.952	Negative charged surface: 283.073	Volume: 321.75
Hydrophobic surface: 503.53	Hydrophilic surface: 104.495

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:

MMs03316513
PUBCHEM-ZINC05592406