MMsINC Database Search


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MMsINC code: MMs02869074

Type: Neutral
Formula: C₁₂H₁₂O₆S₂

SMILES:

S(Oc1cc2cc(OS(=O)(=O)C)ccc2cc1)(=O)(=O)C

InChI:

InChI=1/C12H12O6S2/c1-19(13,14)17-11-5-3-9-4-6-12(8-10(9)7-11)18-20(2,15)16/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5914 kcal/mol

Physical Properties
Molecular Weight: 316.354 g/mol	logS: -3.8097	SlogP: 1.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0697276	Sterimol/B1: 2.32383	Sterimol/B2: 2.33884	Sterimol/B3: 4.03053
Sterimol/B4: 6.99666	Sterimol/L: 14.6655

Surface and Volume Properties
Accessible surface: 482.398	Positive charged surface: 206.384	Negative charged surface: 265.333	Volume: 246.125
Hydrophobic surface: 317.839	Hydrophilic surface: 164.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.