MMsINC Database Search


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MMsINC code: MMs03326303

Type: Neutral
Formula: C₁₁H₁₀OS₂

SMILES:

s1c(ccc1C)CC(=O)c1sccc1

InChI:

InChI=1/C11H10OS2/c1-8-4-5-9(14-8)7-10(12)11-3-2-6-13-11/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1819 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -3.44589	SlogP: 3.54339	Reactive groups: 0

Topological Properties
Globularity: 0.0546041	Sterimol/B1: 2.83495	Sterimol/B2: 3.01105	Sterimol/B3: 3.79585
Sterimol/B4: 4.12575	Sterimol/L: 14.4204

Surface and Volume Properties
Accessible surface: 428.505	Positive charged surface: 199.842	Negative charged surface: 228.663	Volume: 205
Hydrophobic surface: 399.553	Hydrophilic surface: 28.952

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.