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MMsINC code: MMs03463828

Type: Ionized
Formula: C₂₂H₁₉O₆S-

SMILES:

S(C=1C(OC(=CC=1O)c1ccc(OCC(=O)[O-])cc1)=O)c1ccccc1C(C)C

InChI:

InChI=1/C22H20O6S/c1-13(2)16-5-3-4-6-19(16)29-21-17(23)11-18(28-22(21)26)14-7-9-15(10-8-14)27-12-20(24)25/h3-11,13,23H,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.878 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -7.3658	SlogP: 3.3983	Reactive groups: 0

Topological Properties
Globularity: 0.0679128	Sterimol/B1: 2.82052	Sterimol/B2: 3.70327	Sterimol/B3: 6.07917
Sterimol/B4: 6.32455	Sterimol/L: 19.863

Surface and Volume Properties
Accessible surface: 675.346	Positive charged surface: 364.961	Negative charged surface: 310.385	Volume: 376.375
Hydrophobic surface: 435.496	Hydrophilic surface: 239.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03463827
PUBCHEM-ZINC05963439