MMsINC Database Search


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MMsINC code: MMs00255300

Type: Neutral
Formula: C₁₀H₉NO₇S₂

SMILES:

S(O)(=O)(=O)c1cc(S(O)(=O)=O)c2c(c1N)c(O)ccc2

InChI:

InChI=1/C10H9NO7S2/c11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10/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)=62.9085 kcal/mol

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

Topological Properties
Globularity: 0.0475487	Sterimol/B1: 3.11396	Sterimol/B2: 3.39209	Sterimol/B3: 4.87071
Sterimol/B4: 6.24467	Sterimol/L: 12.2651

Surface and Volume Properties
Accessible surface: 444.751	Positive charged surface: 196.883	Negative charged surface: 236.692	Volume: 223.625
Hydrophobic surface: 149.578	Hydrophilic surface: 295.173

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

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Ions/Tautomers related molecules

MMs00255301
ASINEX-ZINC01566610