MMsINC Database Search


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MMsINC code: MMs00879664

Type: Neutral
Formula: C₁₅H₁₀O₈S

SMILES:

S(=O)(=O)(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H10O8S/c16-13(17)8-1-3-9(4-2-8)24(22,23)10-5-6-11(14(18)19)12(7-10)15(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1934 kcal/mol

Physical Properties
Molecular Weight: 350.303 g/mol	logS: -3.25763	SlogP: 1.614	Reactive groups: 0

Topological Properties
Globularity: 0.143356	Sterimol/B1: 3.40148	Sterimol/B2: 3.43014	Sterimol/B3: 5.13639
Sterimol/B4: 5.61765	Sterimol/L: 14.7782

Surface and Volume Properties
Accessible surface: 528.823	Positive charged surface: 249.054	Negative charged surface: 279.769	Volume: 273.875
Hydrophobic surface: 207.362	Hydrophilic surface: 321.461

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs00879665
CHEMDIV-ZINC02474434