MMsINC Database Search


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MMsINC code: MMs00255725

Type: Neutral
Formula: C₁₀H₉NO₆S₂

SMILES:

S(O)(=O)(=O)c1cc(N)cc2c1cccc2S(O)(=O)=O

InChI:

InChI=1/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0596 kcal/mol

Physical Properties
Molecular Weight: 303.315 g/mol	logS: -3.08378	SlogP: -0.216	Reactive groups: 0

Topological Properties
Globularity: 0.0350263	Sterimol/B1: 2.5611	Sterimol/B2: 2.64312	Sterimol/B3: 3.15295
Sterimol/B4: 8.05987	Sterimol/L: 13.0861

Surface and Volume Properties
Accessible surface: 440.306	Positive charged surface: 182.055	Negative charged surface: 247.18	Volume: 218.125
Hydrophobic surface: 156.806	Hydrophilic surface: 283.5

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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

MMs00255726
ASINEX-ZINC01683641