MMsINC Database Search


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MMsINC code: MMs02360111

Type: Neutral
Formula: C₁₁H₁₀OS

SMILES:

S1CC(=CC(=O)C1)c1ccccc1

InChI:

InChI=1/C11H10OS/c12-11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8886 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -3.34592	SlogP: 2.3859	Reactive groups: 1

Topological Properties
Globularity: 0.0975706	Sterimol/B1: 3.04483	Sterimol/B2: 3.40319	Sterimol/B3: 3.69199
Sterimol/B4: 3.81528	Sterimol/L: 12.2279

Surface and Volume Properties
Accessible surface: 383.451	Positive charged surface: 207.041	Negative charged surface: 176.41	Volume: 185.5
Hydrophobic surface: 285.511	Hydrophilic surface: 97.94

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.