MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02375427

Type: Ionized
Formula: C₁₂H₈O₆S₂-2

SMILES:

S(=O)(=O)([O-])c1ccc(cc1)-c1ccc(S(=O)(=O)[O-])cc1

InChI:

InChI=1/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9824 kcal/mol

Physical Properties
Molecular Weight: 312.322 g/mol	logS: -4.05444	SlogP: 1.1618	Reactive groups: 0

Topological Properties
Globularity: 0.0415504	Sterimol/B1: 2.3386	Sterimol/B2: 2.48454	Sterimol/B3: 3.60389
Sterimol/B4: 4.51906	Sterimol/L: 14.9897

Surface and Volume Properties
Accessible surface: 479.499	Positive charged surface: 141.073	Negative charged surface: 333.004	Volume: 239.75
Hydrophobic surface: 249.977	Hydrophilic surface: 229.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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

search links for this molecule:

Parent related molecule:

MMs02375426
NCID-ZINC01866983