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MMsINC code: MMs03321890

Type: Neutral
Formula: C₂₁H₁₆O₇S

SMILES:

S(=O)(=O)(c1c(cccc1C(O)=O)C(O)c1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C21H16O7S/c22-18(13-7-2-1-3-8-13)15-10-6-11-16(21(25)26)19(15)29(27,28)17-12-5-4-9-14(17)20(23)24/h1-12,18,22H,(H,23,24)(H,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.383 kcal/mol

Physical Properties
Molecular Weight: 412.418 g/mol	logS: -4.82715	SlogP: 3.093	Reactive groups: 0

Topological Properties
Globularity: 0.249341	Sterimol/B1: 3.08887	Sterimol/B2: 4.20912	Sterimol/B3: 5.51662
Sterimol/B4: 7.65625	Sterimol/L: 15.025

Surface and Volume Properties
Accessible surface: 564.732	Positive charged surface: 302.922	Negative charged surface: 261.81	Volume: 344
Hydrophobic surface: 388.84	Hydrophilic surface: 175.892

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03321891
PUBCHEM-ZINC05604239