MMsINC Database Search


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MMsINC code: MMs02688779

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

S(=O)(=O)(Cc1ccccc1)C(C=C)(C)C

InChI:

InChI=1/C12H16O2S/c1-4-12(2,3)15(13,14)10-11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0714 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -2.62026	SlogP: 2.8324	Reactive groups: 0

Topological Properties
Globularity: 0.170991	Sterimol/B1: 2.26666	Sterimol/B2: 2.38534	Sterimol/B3: 4.86627
Sterimol/B4: 5.48306	Sterimol/L: 12.9104

Surface and Volume Properties
Accessible surface: 428.668	Positive charged surface: 237.49	Negative charged surface: 191.178	Volume: 223.5
Hydrophobic surface: 319.501	Hydrophilic surface: 109.167

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.