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MMsINC code: MMs02222083

Type: Neutral
Formula: C₁₆H₁₀O₈S

SMILES:

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

InChI:

InChI=1/C16H10O8S/c17-13(18)7-3-1-4-8(14(19)20)11(7)25-12-9(15(21)22)5-2-6-10(12)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.098 kcal/mol

Physical Properties
Molecular Weight: 362.314 g/mol	logS: -4.10774	SlogP: 2.6306	Reactive groups: 0

Topological Properties
Globularity: 0.304236	Sterimol/B1: 2.64355	Sterimol/B2: 2.6468	Sterimol/B3: 5.45963
Sterimol/B4: 5.76226	Sterimol/L: 12.0634

Surface and Volume Properties
Accessible surface: 485.057	Positive charged surface: 271.152	Negative charged surface: 213.905	Volume: 285.375
Hydrophobic surface: 207.49	Hydrophilic surface: 277.567

Pharmacophoric Properties
Hydrogen bond donors: 8	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

MMs02222084
NCID-ZINC01559272