MMsINC Database Search


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MMsINC code: MMs03941705

Type: Neutral
Formula: C₁₂H₁₆OS

SMILES:

S(CCC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C12H16OS/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3758 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -3.4493	SlogP: 3.7814	Reactive groups: 0

Topological Properties
Globularity: 0.0183238	Sterimol/B1: 2.33311	Sterimol/B2: 2.37503	Sterimol/B3: 2.37658
Sterimol/B4: 6.15478	Sterimol/L: 15.1813

Surface and Volume Properties
Accessible surface: 455.546	Positive charged surface: 281.712	Negative charged surface: 173.834	Volume: 217.5
Hydrophobic surface: 340.259	Hydrophilic surface: 115.287

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.