MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03484082

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5507 kcal/mol

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

Topological Properties
Globularity: 0.188589	Sterimol/B1: 2.0623	Sterimol/B2: 3.30615	Sterimol/B3: 4.21676
Sterimol/B4: 7.99307	Sterimol/L: 12.0849

Surface and Volume Properties
Accessible surface: 446.404	Positive charged surface: 281.459	Negative charged surface: 164.945	Volume: 219.5
Hydrophobic surface: 373.738	Hydrophilic surface: 72.666

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.