MMsINC Database Search


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MMsINC code: MMs01255179

Type: Ionized
Formula: C₁₇H₁₈NO₇S-

SMILES:

S(=O)(=O)(Nc1cc(OC)c(OC)cc1C(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C17H19NO7S/c1-4-25-11-5-7-12(8-6-11)26(21,22)18-14-10-16(24-3)15(23-2)9-13(14)17(19)20/h5-10,18H,4H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.462 kcal/mol

Physical Properties
Molecular Weight: 380.397 g/mol	logS: -3.75492	SlogP: 1.2668	Reactive groups: 0

Topological Properties
Globularity: 0.301204	Sterimol/B1: 4.42307	Sterimol/B2: 4.57963	Sterimol/B3: 6.16184
Sterimol/B4: 8.25017	Sterimol/L: 14.1838

Surface and Volume Properties
Accessible surface: 597.793	Positive charged surface: 378.367	Negative charged surface: 219.427	Volume: 332.625
Hydrophobic surface: 416.716	Hydrophilic surface: 181.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01255178
ENAMINE-ZINC02620729