MMsINC Database Search


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MMsINC code: MMs00255298

Type: Neutral
Formula: C₁₀H₉NO₇S₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2428 kcal/mol

Physical Properties
Molecular Weight: 319.314 g/mol	logS: -2.72183	SlogP: -0.5104	Reactive groups: 0

Topological Properties
Globularity: 0.0477232	Sterimol/B1: 2.80612	Sterimol/B2: 3.21533	Sterimol/B3: 4.53465
Sterimol/B4: 6.5138	Sterimol/L: 11.898

Surface and Volume Properties
Accessible surface: 450.712	Positive charged surface: 200.05	Negative charged surface: 240.003	Volume: 224.25
Hydrophobic surface: 138.584	Hydrophilic surface: 312.128

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 7	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00255299
ASINEX-ZINC01566609