MMsINC Database Search


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MMsINC code: MMs03761332

Type: Ionized
Formula: C₉H₁₁O₅S₂-

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)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2682 kcal/mol

Physical Properties
Molecular Weight: 263.314 g/mol	logS: -1.56168	SlogP: 0.413	Reactive groups: 0

Topological Properties
Globularity: 0.232292	Sterimol/B1: 2.60065	Sterimol/B2: 3.62178	Sterimol/B3: 3.95812
Sterimol/B4: 6.5632	Sterimol/L: 11.5583

Surface and Volume Properties
Accessible surface: 423.227	Positive charged surface: 179.839	Negative charged surface: 243.388	Volume: 208.625
Hydrophobic surface: 264.391	Hydrophilic surface: 158.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03761331
PUBCHEM-ZINC06485188