MMsINC Database Search


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MMsINC code: MMs00022616

Type: Ionized
Formula: C₁₉H₁₅O₅S-

SMILES:

S(=O)(=O)([O-])c1ccccc1C(C1C=CC(=O)C=C1)c1ccc(O)cc1

InChI:

InChI=1/C19H16O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24/h1-13,19,21H,(H,22,23,24)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1853 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.38377	SlogP: 2.7395	Reactive groups: 1

Topological Properties
Globularity: 0.331358	Sterimol/B1: 2.49395	Sterimol/B2: 3.16153	Sterimol/B3: 6.67989
Sterimol/B4: 9.43532	Sterimol/L: 12.7624

Surface and Volume Properties
Accessible surface: 532.974	Positive charged surface: 245.367	Negative charged surface: 287.606	Volume: 314.875
Hydrophobic surface: 336.599	Hydrophilic surface: 196.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs00022615
ALFAAESAR-ZINC02149797