MMsINC Database Search


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MMsINC code: MMs00009411

Type: Ionized
Formula: C₁₀H₆O₇S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])cc2c1cc(O)cc2

InChI:

InChI=1/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)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)=52.0847 kcal/mol

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

Topological Properties
Globularity: 0.0373656	Sterimol/B1: 2.51964	Sterimol/B2: 3.05413	Sterimol/B3: 3.21981
Sterimol/B4: 7.70713	Sterimol/L: 12.359

Surface and Volume Properties
Accessible surface: 428.264	Positive charged surface: 112.035	Negative charged surface: 305.66	Volume: 212.5
Hydrophobic surface: 158.47	Hydrophilic surface: 269.794

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

search links for this molecule:

Parent related molecule:

MMs00009410
ACROSORGANICS-ZINC01577151