MMsINC Database Search


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MMsINC code: MMs00755366

Type: Neutral
Formula: C₁₃H₂₀O₂S

SMILES:

SCCCCCCOc1cc(OC)ccc1

InChI:

InChI=1/C13H20O2S/c1-14-12-7-6-8-13(11-12)15-9-4-2-3-5-10-16/h6-8,11,16H,2-5,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8408 kcal/mol

Physical Properties
Molecular Weight: 240.367 g/mol	logS: -3.28118	SlogP: 3.5642	Reactive groups: 1

Topological Properties
Globularity: 0.0139176	Sterimol/B1: 2.37443	Sterimol/B2: 2.37825	Sterimol/B3: 2.95942
Sterimol/B4: 4.91256	Sterimol/L: 19.4476

Surface and Volume Properties
Accessible surface: 527.09	Positive charged surface: 375.67	Negative charged surface: 151.42	Volume: 250
Hydrophobic surface: 455.542	Hydrophilic surface: 71.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.