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MMsINC code: MMs02171673

Type: Neutral
Formula: C₂₁H₁₂O₅S

SMILES:

S(=O)(c1ccccc1C(O)=O)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H12O5S/c22-19-12-6-1-2-7-13(12)20(23)18-15(19)9-5-11-17(18)27(26)16-10-4-3-8-14(16)21(24)25/h1-11H,(H,24,25)/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.94 kcal/mol

Physical Properties
Molecular Weight: 376.388 g/mol	logS: -5.96843	SlogP: 3.3269	Reactive groups: 0

Topological Properties
Globularity: 0.100848	Sterimol/B1: 3.44394	Sterimol/B2: 4.26637	Sterimol/B3: 4.46293
Sterimol/B4: 5.97354	Sterimol/L: 16.4902

Surface and Volume Properties
Accessible surface: 557.726	Positive charged surface: 288.632	Negative charged surface: 269.094	Volume: 323.5
Hydrophobic surface: 396.489	Hydrophilic surface: 161.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02171674
MAYBRIDGE-ZINC04367411