MMsINC Database Search


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MMsINC code: MMs02846481

Type: Neutral
Formula: C₁₀H₉NO₇S₂

SMILES:

S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N)c1O

InChI:

InChI=1/C10H9NO7S2/c11-9-7-2-1-6(19(13,14)15)3-5(7)4-8(10(9)12)20(16,17)18/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)=49.5951 kcal/mol

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

Topological Properties
Globularity: 0.0336349	Sterimol/B1: 2.44677	Sterimol/B2: 3.47706	Sterimol/B3: 3.77142
Sterimol/B4: 5.98411	Sterimol/L: 13.2919

Surface and Volume Properties
Accessible surface: 458.902	Positive charged surface: 192.539	Negative charged surface: 255.291	Volume: 226.75
Hydrophobic surface: 139.598	Hydrophilic surface: 319.304

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

MMs02846482
PUBCHEM-ZINC02006352