MMsINC Database Search


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MMsINC code: MMs03316639

Type: Ionized
Formula: C₁₉H₁₆NO₄S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1cc(OC)ccc1

InChI:

InChI=1/C19H17NO4S/c1-12-17(19(21)22)25-18(20-12)14-8-6-13(7-9-14)11-24-16-5-3-4-15(10-16)23-2/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)=73.4391 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.50499	SlogP: 3.33602	Reactive groups: 0

Topological Properties
Globularity: 0.0230622	Sterimol/B1: 2.27927	Sterimol/B2: 3.44864	Sterimol/B3: 4.10401
Sterimol/B4: 5.65007	Sterimol/L: 20.1897

Surface and Volume Properties
Accessible surface: 626.118	Positive charged surface: 360.493	Negative charged surface: 265.625	Volume: 328.5
Hydrophobic surface: 509.335	Hydrophilic surface: 116.783

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

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Parent related molecule:

MMs03316638
PUBCHEM-ZINC05592513