MMsINC Database Search


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MMsINC code: MMs00255871

Type: Neutral
Formula: C₉H₁₀O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)CC(O)=O

InChI:

InChI=1/C9H10O4S/c10-9(11)7-14(12,13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3224 kcal/mol

Physical Properties
Molecular Weight: 214.241 g/mol	logS: -1.46545	SlogP: 0.9524	Reactive groups: 0

Topological Properties
Globularity: 0.0781283	Sterimol/B1: 2.97657	Sterimol/B2: 3.59409	Sterimol/B3: 3.61746
Sterimol/B4: 3.61823	Sterimol/L: 13.6397

Surface and Volume Properties
Accessible surface: 397.081	Positive charged surface: 214.476	Negative charged surface: 182.604	Volume: 183.75
Hydrophobic surface: 251.048	Hydrophilic surface: 146.033

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00255872
ASINEX-ZINC01713408