MMsINC Database Search


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MMsINC code: MMs02141300

Type: Neutral
Formula: C₁₀H₈O₄S

SMILES:

S(=O)(=O)(C)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C10H8O4S/c1-15(12,13)9-6-7-4-2-3-5-8(7)14-10(9)11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7536 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -2.94772	SlogP: 0.9911	Reactive groups: 0

Topological Properties
Globularity: 0.055023	Sterimol/B1: 2.36832	Sterimol/B2: 3.84839	Sterimol/B3: 3.99513
Sterimol/B4: 4.44616	Sterimol/L: 12.4965

Surface and Volume Properties
Accessible surface: 387.584	Positive charged surface: 182.809	Negative charged surface: 204.775	Volume: 185.375
Hydrophobic surface: 274.613	Hydrophilic surface: 112.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.