MMsINC Database Search


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MMsINC code: MMs02229479

Type: Neutral
Formula: C₁₂H₁₆OS

SMILES:

S(C(CC(=O)C)c1ccccc1)CC

InChI:

InChI=1/C12H16OS/c1-3-14-12(9-10(2)13)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2502 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -2.89816	SlogP: 3.5554	Reactive groups: 1

Topological Properties
Globularity: 0.186257	Sterimol/B1: 2.10813	Sterimol/B2: 3.3314	Sterimol/B3: 4.16495
Sterimol/B4: 7.98121	Sterimol/L: 12.2038

Surface and Volume Properties
Accessible surface: 443.44	Positive charged surface: 279.183	Negative charged surface: 164.257	Volume: 218
Hydrophobic surface: 372.898	Hydrophilic surface: 70.542

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.