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MMsINC code: MMs02821690

Type: Neutral
Formula: C₂₁H₁₆O₆S₂

SMILES:

S(O)(=O)(=O)c1ccc2c(cccc2)c1Cc1c2c(ccc1S(O)(=O)=O)cccc2

InChI:

InChI=1/C21H16O6S2/c22-28(23,24)20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)29(25,26)27/h1-12H,13H2,(H,22,23,24)(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.423 kcal/mol

Physical Properties
Molecular Weight: 428.485 g/mol	logS: -7.04371	SlogP: 2.94577	Reactive groups: 0

Topological Properties
Globularity: 0.521337	Sterimol/B1: 2.18619	Sterimol/B2: 2.29746	Sterimol/B3: 7.66105
Sterimol/B4: 9.01357	Sterimol/L: 11.7939

Surface and Volume Properties
Accessible surface: 562.085	Positive charged surface: 252.93	Negative charged surface: 295.392	Volume: 345.25
Hydrophobic surface: 372.934	Hydrophilic surface: 189.151

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02821691
PUBCHEM-ZINC01841284