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MMsINC code: MMs00835117

Type: Ionized
Formula: C₁₅H₁₁NO₇S-2

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C15H13NO7S/c1-23-13-7-6-11(8-12(13)15(19)20)24(21,22)16-10-4-2-9(3-5-10)14(17)18/h2-8,16H,1H3,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3925 kcal/mol

Physical Properties
Molecular Weight: 349.319 g/mol	logS: -3.5568	SlogP: -0.777	Reactive groups: 0

Topological Properties
Globularity: 0.151094	Sterimol/B1: 2.14841	Sterimol/B2: 3.61161	Sterimol/B3: 4.54048
Sterimol/B4: 8.7521	Sterimol/L: 14.505

Surface and Volume Properties
Accessible surface: 536.559	Positive charged surface: 250.895	Negative charged surface: 285.664	Volume: 287.125
Hydrophobic surface: 272.741	Hydrophilic surface: 263.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs00835116
CHEMDIV-ZINC00167142