MMsINC Database Search


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MMsINC code: MMs02623128

Type: Neutral
Formula: C₂₂H₁₆O₆S₂

SMILES:

S(Oc1c2c(ccc1)c(OS(=O)(=O)c1ccccc1)ccc2)(=O)(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.48 kcal/mol

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

Topological Properties
Globularity: 0.111604	Sterimol/B1: 2.47802	Sterimol/B2: 3.05715	Sterimol/B3: 5.27488
Sterimol/B4: 9.34105	Sterimol/L: 15.3496

Surface and Volume Properties
Accessible surface: 597.828	Positive charged surface: 274.471	Negative charged surface: 319.531	Volume: 368
Hydrophobic surface: 466.467	Hydrophilic surface: 131.361

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.