MMsINC Database Search


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MMsINC code: MMs00044319

Type: Neutral
Formula: C₁₀H₁₂O₆S₂

SMILES:

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

InChI:

InChI=1/C10H12O6S2/c1-16-10(11)7-4-8(17(2,12)13)6-9(5-7)18(3,14)15/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8737 kcal/mol

Physical Properties
Molecular Weight: 292.332 g/mol	logS: -2.04799	SlogP: 0.2802	Reactive groups: 0

Topological Properties
Globularity: 0.115176	Sterimol/B1: 2.8596	Sterimol/B2: 3.60381	Sterimol/B3: 4.41016
Sterimol/B4: 6.83498	Sterimol/L: 12.532

Surface and Volume Properties
Accessible surface: 481.707	Positive charged surface: 250.945	Negative charged surface: 230.762	Volume: 232.875
Hydrophobic surface: 306.732	Hydrophilic surface: 174.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.