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MMsINC code: MMs00286503

Type: Ionized
Formula: C₁₆H₁₄O₈S₂-2

SMILES:

S(=O)(=O)(CCC(=O)[O-])c1c2c(ccc1)c(S(=O)(=O)CCC(=O)[O-])ccc2

InChI:

InChI=1/C16H16O8S2/c17-15(18)7-9-25(21,22)13-5-1-3-11-12(13)4-2-6-14(11)26(23,24)10-8-16(19)20/h1-6H,7-10H2,(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)=40.8376 kcal/mol

Physical Properties
Molecular Weight: 398.412 g/mol	logS: -3.82056	SlogP: -1.3328	Reactive groups: 0

Topological Properties
Globularity: 0.13375	Sterimol/B1: 2.51143	Sterimol/B2: 2.7727	Sterimol/B3: 5.70212
Sterimol/B4: 7.62015	Sterimol/L: 17.2622

Surface and Volume Properties
Accessible surface: 585.398	Positive charged surface: 233.018	Negative charged surface: 342.936	Volume: 317.375
Hydrophobic surface: 281.347	Hydrophilic surface: 304.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00286502
ASINEX-ZINC03130004