MMsINC Database Search


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MMsINC code: MMs00011045

Type: Neutral
Formula: C₁₀H₉NO₆S₂

SMILES:

S(O)(=O)(=O)c1c2c(ccc1N)c(S(O)(=O)=O)ccc2

InChI:

InChI=1/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)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)=59.0536 kcal/mol

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

Topological Properties
Globularity: 0.0319056	Sterimol/B1: 2.55138	Sterimol/B2: 2.66377	Sterimol/B3: 3.1836
Sterimol/B4: 7.17408	Sterimol/L: 13.0212

Surface and Volume Properties
Accessible surface: 427.376	Positive charged surface: 183.616	Negative charged surface: 234.521	Volume: 219
Hydrophobic surface: 167.29	Hydrophilic surface: 260.086

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

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Ions/Tautomers related molecules

MMs00011046
ACROSORGANICS-ZINC01690118