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MMsINC code: MMs03493892

Type: Neutral
Formula: C₁₀H₁₂O₄S

SMILES:

S(O)(=O)(=O)C\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C10H12O4S/c1-14-10-6-4-9(5-7-10)3-2-8-15(11,12)13/h2-7H,8H2,1H3,(H,11,12,13)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0006 kcal/mol

Physical Properties
Molecular Weight: 228.268 g/mol	logS: -1.93519	SlogP: 1.0305	Reactive groups: 0

Topological Properties
Globularity: 0.0370367	Sterimol/B1: 2.8498	Sterimol/B2: 3.34052	Sterimol/B3: 3.49982
Sterimol/B4: 5.44049	Sterimol/L: 15.1094

Surface and Volume Properties
Accessible surface: 437.941	Positive charged surface: 253.875	Negative charged surface: 184.066	Volume: 200.25
Hydrophobic surface: 295.469	Hydrophilic surface: 142.472

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

MMs03493893
PUBCHEM-ZINC06018152