MMsINC Database Search


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MMsINC code: MMs00044317

Type: Neutral
Formula: C₉H₁₀O₆S₂

SMILES:

S(=O)(=O)(C)c1cc(cc(S(=O)(=O)C)c1)C(O)=O

InChI:

InChI=1/C9H10O6S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3092 kcal/mol

Physical Properties
Molecular Weight: 278.305 g/mol	logS: -1.63566	SlogP: 0.1918	Reactive groups: 0

Topological Properties
Globularity: 0.120906	Sterimol/B1: 2.76814	Sterimol/B2: 3.39855	Sterimol/B3: 4.24372
Sterimol/B4: 7.09643	Sterimol/L: 11.769

Surface and Volume Properties
Accessible surface: 437.137	Positive charged surface: 195.542	Negative charged surface: 241.595	Volume: 214.5
Hydrophobic surface: 208.584	Hydrophilic surface: 228.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00044318
APOLLO-ZINC00154190