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MMsINC code: MMs02902583

Type: Ionized
Formula: C₁₆H₈O₈S₂-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5369 kcal/mol

Physical Properties
Molecular Weight: 392.364 g/mol	logS: -5.9893	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.0229421	Sterimol/B1: 2.78169	Sterimol/B2: 2.9649	Sterimol/B3: 3.13008
Sterimol/B4: 7.62481	Sterimol/L: 13.1573

Surface and Volume Properties
Accessible surface: 502.184	Positive charged surface: 139.806	Negative charged surface: 330.167	Volume: 285.5
Hydrophobic surface: 212.305	Hydrophilic surface: 289.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 6	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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Parent related molecule:

MMs02902582
PUBCHEM-ZINC02570006