MMsINC Database Search


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MMsINC code: MMs00595159

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

s1cccc1C(O)(C#CC(O)(C)C)c1ccccc1

InChI:

InChI=1/C16H16O2S/c1-15(2,17)10-11-16(18,14-9-6-12-19-14)13-7-4-3-5-8-13/h3-9,12,17-18H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4131 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.11059	SlogP: 3.06981	Reactive groups: 0

Topological Properties
Globularity: 0.227836	Sterimol/B1: 3.30548	Sterimol/B2: 4.65434	Sterimol/B3: 5.56732
Sterimol/B4: 5.68774	Sterimol/L: 12.3434

Surface and Volume Properties
Accessible surface: 512.385	Positive charged surface: 280.565	Negative charged surface: 231.821	Volume: 270.75
Hydrophobic surface: 393.654	Hydrophilic surface: 118.731

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