MMsINC Database Search


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MMsINC code: MMs03309815

Type: Neutral
Formula: C₉H₁₂O₅S

SMILES:

S(O)(=O)(=O)CCCOc1ccc(O)cc1

InChI:

InChI=1/C9H12O5S/c10-8-2-4-9(5-3-8)14-6-1-7-15(11,12)13/h2-5,10H,1,6-7H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0325 kcal/mol

Physical Properties
Molecular Weight: 232.256 g/mol	logS: -1.29563	SlogP: 0.4832	Reactive groups: 0

Topological Properties
Globularity: 0.0235606	Sterimol/B1: 2.9136	Sterimol/B2: 2.95813	Sterimol/B3: 3.17924
Sterimol/B4: 4.82797	Sterimol/L: 15.3214

Surface and Volume Properties
Accessible surface: 436.406	Positive charged surface: 240.731	Negative charged surface: 195.676	Volume: 192.75
Hydrophobic surface: 254.506	Hydrophilic surface: 181.9

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03309816
PUBCHEM-ZINC05569906