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MMsINC code: MMs02902582

Type: Neutral
Formula: C₁₆H₁₀O₈S₂

SMILES:

S(O)(=O)(=O)c1cc(S(O)(=O)=O)c2c3c1ccc1c3c(cc2)c(O)cc1O

InChI:

InChI=1/C16H10O8S2/c17-11-5-12(18)8-2-4-10-14(26(22,23)24)6-13(25(19,20)21)9-3-1-7(11)15(8)16(9)10/h1-6,17-18H,(H,19,20,21)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9176 kcal/mol

Physical Properties
Molecular Weight: 394.38 g/mol	logS: -5.84626	SlogP: 1.3572	Reactive groups: 0

Topological Properties
Globularity: 0.0248717	Sterimol/B1: 2.99168	Sterimol/B2: 3.23085	Sterimol/B3: 3.29469
Sterimol/B4: 7.95485	Sterimol/L: 12.9624

Surface and Volume Properties
Accessible surface: 526.426	Positive charged surface: 211.005	Negative charged surface: 282.207	Volume: 285.625
Hydrophobic surface: 212.262	Hydrophilic surface: 314.164

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

MMs02902583
PUBCHEM-ZINC02570006