MMsINC Database Search


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MMsINC code: MMs00042852

Type: Neutral
Formula: C₁₁H₁₀OS

SMILES:

s1cccc1C(O)c1ccccc1

InChI:

InChI=1/C11H10OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8,11-12H/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5026 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -2.73047	SlogP: 2.9253	Reactive groups: 0

Topological Properties
Globularity: 0.186424	Sterimol/B1: 2.51957	Sterimol/B2: 3.57784	Sterimol/B3: 3.94549
Sterimol/B4: 4.75398	Sterimol/L: 11.2617

Surface and Volume Properties
Accessible surface: 380.541	Positive charged surface: 180.759	Negative charged surface: 199.782	Volume: 185.625
Hydrophobic surface: 340.896	Hydrophilic surface: 39.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.