MMsINC Database Search


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MMsINC code: MMs00255299

Type: Ionized
Formula: C₁₀H₇NO₇S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(c1)c(S(=O)(=O)[O-])ccc2N

InChI:

InChI=1/C10H9NO7S2/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7/h1-4,12H,11H2,(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)=71.7288 kcal/mol

Physical Properties
Molecular Weight: 317.298 g/mol	logS: -2.86487	SlogP: -0.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0378503	Sterimol/B1: 3.05044	Sterimol/B2: 3.18499	Sterimol/B3: 4.49889
Sterimol/B4: 5.96948	Sterimol/L: 11.8827

Surface and Volume Properties
Accessible surface: 442.099	Positive charged surface: 141.486	Negative charged surface: 289.822	Volume: 222.5
Hydrophobic surface: 137.527	Hydrophilic surface: 304.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00255298
ASINEX-ZINC01566609