MMsINC Database Search


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MMsINC code: MMs00013009

Type: Neutral
Formula: C₈H₈O₄S

SMILES:

S(O)(=O)(=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C8H8O4S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.093 kcal/mol

Physical Properties
Molecular Weight: 200.214 g/mol	logS: -1.74722	SlogP: 0.5702	Reactive groups: 0

Topological Properties
Globularity: 0.0375946	Sterimol/B1: 2.7816	Sterimol/B2: 2.82399	Sterimol/B3: 2.99966
Sterimol/B4: 4.55713	Sterimol/L: 12.0313

Surface and Volume Properties
Accessible surface: 365.659	Positive charged surface: 160.714	Negative charged surface: 204.946	Volume: 164.25
Hydrophobic surface: 202.832	Hydrophilic surface: 162.827

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00013010
ACROSORGANICS-ZINC02166812