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MMsINC code: MMs03384844

Type: Ionized
Formula: C₁₀H₆O₇S₂-2

SMILES:

S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])cc2)ccc1O

InChI:

InChI=1/C10H8O7S2/c11-9-4-1-6-5-7(18(12,13)14)2-3-8(6)10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3473 kcal/mol

Physical Properties
Molecular Weight: 302.283 g/mol	logS: -3.14399	SlogP: 0.3536	Reactive groups: 0

Topological Properties
Globularity: 0.0318095	Sterimol/B1: 2.44395	Sterimol/B2: 3.05318	Sterimol/B3: 3.21151
Sterimol/B4: 6.41089	Sterimol/L: 12.4525

Surface and Volume Properties
Accessible surface: 420.63	Positive charged surface: 108.524	Negative charged surface: 302.356	Volume: 211.625
Hydrophobic surface: 175.185	Hydrophilic surface: 245.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03384843
PUBCHEM-ZINC05784507