MMsINC Database Search


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MMsINC code: MMs00004725

Type: Neutral
Formula: C₉H₁₀O₃S

SMILES:

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

InChI:

InChI=1/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3259 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -1.83784	SlogP: 1.2927	Reactive groups: 0

Topological Properties
Globularity: 0.0716155	Sterimol/B1: 2.79827	Sterimol/B2: 2.90403	Sterimol/B3: 3.46835
Sterimol/B4: 4.60496	Sterimol/L: 12.3887

Surface and Volume Properties
Accessible surface: 379.263	Positive charged surface: 182.958	Negative charged surface: 196.305	Volume: 175.75
Hydrophobic surface: 272.257	Hydrophilic surface: 107.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.