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MMsINC code: MMs03217830

Type: Ionized
Formula: C₂₀H₁₆N₂O₅S-2

SMILES:

S(=O)([O-])(=[NH])c1cc(cc(NCc2ccccc2)c1Oc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H18N2O5S/c21-28(25,26)18-12-15(20(23)24)11-17(22-13-14-7-3-1-4-8-14)19(18)27-16-9-5-2-6-10-16/h1-12,22H,13H2,(H3,21,23,24,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8725 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -5.2128	SlogP: 2.6925	Reactive groups: 0

Topological Properties
Globularity: 0.141122	Sterimol/B1: 4.39185	Sterimol/B2: 4.67784	Sterimol/B3: 5.36786
Sterimol/B4: 6.61935	Sterimol/L: 15.2029

Surface and Volume Properties
Accessible surface: 600.581	Positive charged surface: 278.304	Negative charged surface: 322.277	Volume: 350.625
Hydrophobic surface: 408.219	Hydrophilic surface: 192.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 5	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:

MMs03217829
PUBCHEM-ZINC05162348