MMsINC Database Search


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MMsINC code: MMs02350957

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

S(C)c1ccccc1C(OC(C)(C)C)=O

InChI:

InChI=1/C12H16O2S/c1-12(2,3)14-11(13)9-7-5-6-8-10(9)15-4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7656 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.76964	SlogP: 3.3638	Reactive groups: 0

Topological Properties
Globularity: 0.0734887	Sterimol/B1: 2.37667	Sterimol/B2: 3.92533	Sterimol/B3: 4.87254
Sterimol/B4: 6.13231	Sterimol/L: 12.206

Surface and Volume Properties
Accessible surface: 447.574	Positive charged surface: 266.287	Negative charged surface: 181.287	Volume: 224
Hydrophobic surface: 351.999	Hydrophilic surface: 95.575

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.