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MMsINC code: MMs00835121

Type: Ionized
Formula: C₁₅H₁₁NO₇S-2

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C15H13NO7S/c1-23-13-7-6-9(8-11(13)15(19)20)24(21,22)16-12-5-3-2-4-10(12)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)=41.0362 kcal/mol

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

Topological Properties
Globularity: 0.274775	Sterimol/B1: 3.60298	Sterimol/B2: 3.73397	Sterimol/B3: 6.22514
Sterimol/B4: 6.43507	Sterimol/L: 12.2568

Surface and Volume Properties
Accessible surface: 510.213	Positive charged surface: 232.26	Negative charged surface: 277.953	Volume: 285
Hydrophobic surface: 274.739	Hydrophilic surface: 235.474

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:

MMs00835120
CHEMDIV-ZINC00167160