MMsINC Database Search


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MMsINC code: MMs03452097

Type: Neutral
Formula: C₉H₁₀OS₂

SMILES:

S1CCS(=O)C1c1ccccc1

InChI:

InChI=1/C9H10OS2/c10-12-7-6-11-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5576 kcal/mol

Physical Properties
Molecular Weight: 198.31 g/mol	logS: -2.64054	SlogP: 2.2762	Reactive groups: 0

Topological Properties
Globularity: 0.0777106	Sterimol/B1: 3.45657	Sterimol/B2: 3.55231	Sterimol/B3: 3.58878
Sterimol/B4: 4.23635	Sterimol/L: 11.3981

Surface and Volume Properties
Accessible surface: 369.308	Positive charged surface: 226.569	Negative charged surface: 142.739	Volume: 177.5
Hydrophobic surface: 309.746	Hydrophilic surface: 59.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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.