MMsINC Database Search


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MMsINC code: MMs03761328

Type: Neutral
Formula: C₉H₁₂O₅S₂

SMILES:

S(=O)(=O)(CC(S(O)(=O)=O)c1ccccc1)C

InChI:

InChI=1/C9H12O5S2/c1-15(10,11)7-9(16(12,13)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1926 kcal/mol

Physical Properties
Molecular Weight: 264.322 g/mol	logS: -1.49016	SlogP: 0.1899	Reactive groups: 0

Topological Properties
Globularity: 0.282724	Sterimol/B1: 2.53185	Sterimol/B2: 3.37075	Sterimol/B3: 4.31777
Sterimol/B4: 6.79138	Sterimol/L: 11.0442

Surface and Volume Properties
Accessible surface: 417.662	Positive charged surface: 212.072	Negative charged surface: 205.589	Volume: 209.25
Hydrophobic surface: 262.446	Hydrophilic surface: 155.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03761329
PUBCHEM-ZINC06485186