MMsINC Database Search


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MMsINC code: MMs02301682

Type: Neutral
Formula: C₁₁H₁₄OS₂

SMILES:

S(CCc1ccccc1)C(=S)OCC

InChI:

InChI=1/C11H14OS2/c1-2-12-11(13)14-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1376 kcal/mol

Physical Properties
Molecular Weight: 226.364 g/mol	logS: -4.45641	SlogP: 3.28367	Reactive groups: 0

Topological Properties
Globularity: 0.057207	Sterimol/B1: 3.62083	Sterimol/B2: 3.62312	Sterimol/B3: 3.70682
Sterimol/B4: 3.73605	Sterimol/L: 15.7708

Surface and Volume Properties
Accessible surface: 462.933	Positive charged surface: 256.125	Negative charged surface: 206.809	Volume: 223.5
Hydrophobic surface: 334.617	Hydrophilic surface: 128.316

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.