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MMsINC code: MMs02958441

Type: Neutral
Formula: C₁₆H₁₀O₁₀S

SMILES:

S(=O)(=O)(c1cc(ccc1C(O)=O)C(O)=O)c1cc(ccc1C(O)=O)C(O)=O

InChI:

InChI=1/C16H10O10S/c17-13(18)7-1-3-9(15(21)22)11(5-7)27(25,26)12-6-8(14(19)20)2-4-10(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)=111.512 kcal/mol

Physical Properties
Molecular Weight: 394.312 g/mol	logS: -3.22703	SlogP: 1.3122	Reactive groups: 0

Topological Properties
Globularity: 0.111236	Sterimol/B1: 2.20173	Sterimol/B2: 3.71583	Sterimol/B3: 5.19003
Sterimol/B4: 6.3894	Sterimol/L: 16.0345

Surface and Volume Properties
Accessible surface: 532.212	Positive charged surface: 271.765	Negative charged surface: 260.447	Volume: 296
Hydrophobic surface: 174.105	Hydrophilic surface: 358.107

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 10	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

MMs02958442
PUBCHEM-ZINC02913583