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MMsINC code: MMs02270457

Type: Ionized
Formula: C₁₆H₁₂O₄S₂-2

SMILES:

S(Sc1ccc(cc1C(=O)[O-])C)c1ccc(cc1C(=O)[O-])C

InChI:

InChI=1/C16H14O4S2/c1-9-3-5-13(11(7-9)15(17)18)21-22-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3,(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)=60.857 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -6.74148	SlogP: 1.82984	Reactive groups: 1

Topological Properties
Globularity: 0.213286	Sterimol/B1: 2.40025	Sterimol/B2: 3.57428	Sterimol/B3: 6.67683
Sterimol/B4: 6.75907	Sterimol/L: 13.8189

Surface and Volume Properties
Accessible surface: 538.373	Positive charged surface: 229.064	Negative charged surface: 309.309	Volume: 294.375
Hydrophobic surface: 388.805	Hydrophilic surface: 149.568

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

MMs02270456
NCID-ZINC01622908