MMsINC Database Search


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MMsINC code: MMs00013927

Type: Neutral
Formula: C₁₁H₁₀OS₂

SMILES:

s1c(ccc1C(=O)CC)-c1sccc1

InChI:

InChI=1/C11H10OS2/c1-2-8(12)9-5-6-11(14-9)10-4-3-7-13-10/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2218 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -3.72332	SlogP: 4.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0103126	Sterimol/B1: 2.37535	Sterimol/B2: 2.37597	Sterimol/B3: 2.92657
Sterimol/B4: 5.05605	Sterimol/L: 14.4887

Surface and Volume Properties
Accessible surface: 419.064	Positive charged surface: 200.388	Negative charged surface: 218.676	Volume: 207.125
Hydrophobic surface: 364.957	Hydrophilic surface: 54.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.