MMsINC Database Search


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MMsINC code: MMs02579659

Type: Neutral
Formula: C₈H₁₀O₄S

SMILES:

S(O)(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C8H10O4S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5839 kcal/mol

Physical Properties
Molecular Weight: 202.23 g/mol	logS: -1.81254	SlogP: 0.7663	Reactive groups: 0

Topological Properties
Globularity: 0.0345566	Sterimol/B1: 2.78807	Sterimol/B2: 2.82903	Sterimol/B3: 3.55173
Sterimol/B4: 4.03499	Sterimol/L: 13.0137

Surface and Volume Properties
Accessible surface: 386.69	Positive charged surface: 204.014	Negative charged surface: 182.676	Volume: 170
Hydrophobic surface: 236.399	Hydrophilic surface: 150.291

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

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Ions/Tautomers related molecules

MMs02579660
OTAVA-ZINC02476469