MMsINC Database Search


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MMsINC code: MMs03235566

Type: Neutral
Formula: C₁₁H₁₄O₂S₂

SMILES:

SC(COC(=O)Cc1ccccc1)CS

InChI:

InChI=1/C11H14O2S2/c12-11(13-7-10(15)8-14)6-9-4-2-1-3-5-9/h1-5,10,14-15H,6-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1884 kcal/mol

Physical Properties
Molecular Weight: 242.363 g/mol	logS: -3.805	SlogP: 2.00047	Reactive groups: 1

Topological Properties
Globularity: 0.0794189	Sterimol/B1: 3.04982	Sterimol/B2: 3.55666	Sterimol/B3: 3.72999
Sterimol/B4: 4.05595	Sterimol/L: 15.2922

Surface and Volume Properties
Accessible surface: 478.118	Positive charged surface: 273.248	Negative charged surface: 204.87	Volume: 229.5
Hydrophobic surface: 351.45	Hydrophilic surface: 126.668

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.