MMsINC Database Search


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MMsINC code: MMs01078987

Type: Neutral
Formula: C₁₀H₈O₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C10H8O4S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,11H,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8275 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -2.95088	SlogP: 1.2264	Reactive groups: 0

Topological Properties
Globularity: 0.0336947	Sterimol/B1: 2.51704	Sterimol/B2: 3.23654	Sterimol/B3: 3.64352
Sterimol/B4: 5.42917	Sterimol/L: 11.0482

Surface and Volume Properties
Accessible surface: 380.356	Positive charged surface: 172.934	Negative charged surface: 196.351	Volume: 181.375
Hydrophobic surface: 235.256	Hydrophilic surface: 145.1

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs01078988
CHEMSTAR-ZINC01669720