MMsINC Database Search


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MMsINC code: MMs00011108

Type: Ionized
Formula: C₁₀H₆O₈S₂-2

SMILES:

S(=O)(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(O)cc2cc1O

InChI:

InChI=1/C10H8O8S2/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5221 kcal/mol

Physical Properties
Molecular Weight: 318.282 g/mol	logS: -2.78204	SlogP: 0.0592	Reactive groups: 0

Topological Properties
Globularity: 0.0253563	Sterimol/B1: 2.57195	Sterimol/B2: 3.04933	Sterimol/B3: 3.05075
Sterimol/B4: 5.55968	Sterimol/L: 13.5031

Surface and Volume Properties
Accessible surface: 435.47	Positive charged surface: 110.755	Negative charged surface: 312.535	Volume: 215.125
Hydrophobic surface: 157.21	Hydrophilic surface: 278.26

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

search links for this molecule:

Parent related molecule:

MMs00011107
ACROSORGANICS-ZINC01691305