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MMsINC code: MMs02331402

Type: Ionized
Formula: C₁₆H₁₂O₆S-2

SMILES:

S(=O)(=O)(C(C(=O)[O-])c1ccccc1)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H14O6S/c17-15(18)13(11-7-3-1-4-8-11)23(21,22)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)/p-2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2046 kcal/mol

Physical Properties
Molecular Weight: 332.332 g/mol	logS: -3.75009	SlogP: -0.4254	Reactive groups: 0

Topological Properties
Globularity: 0.160335	Sterimol/B1: 2.11512	Sterimol/B2: 3.80232	Sterimol/B3: 3.83705
Sterimol/B4: 6.44199	Sterimol/L: 14.694

Surface and Volume Properties
Accessible surface: 513.882	Positive charged surface: 210.178	Negative charged surface: 303.704	Volume: 279.5
Hydrophobic surface: 346.678	Hydrophilic surface: 167.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02331401
NCID-ZINC01702008