MMsINC Database Search


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MMsINC code: MMs02869050

Type: Neutral
Formula: C₂₂H₁₆O₆S₂

SMILES:

S(Oc1cc2cc(OS(=O)(=O)c3ccccc3)ccc2cc1)(=O)(=O)c1ccccc1

InChI:

InChI=1/C22H16O6S2/c23-29(24,21-7-3-1-4-8-21)27-19-13-11-17-12-14-20(16-18(17)15-19)28-30(25,26)22-9-5-2-6-10-22/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.835 kcal/mol

Physical Properties
Molecular Weight: 440.496 g/mol	logS: -7.45742	SlogP: 4.3752	Reactive groups: 0

Topological Properties
Globularity: 0.203239	Sterimol/B1: 2.77773	Sterimol/B2: 2.81449	Sterimol/B3: 6.40279
Sterimol/B4: 9.03496	Sterimol/L: 14.1881

Surface and Volume Properties
Accessible surface: 628.281	Positive charged surface: 279.1	Negative charged surface: 342.372	Volume: 368.875
Hydrophobic surface: 486.174	Hydrophilic surface: 142.107

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.