MMsINC Database Search


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MMsINC code: MMs02628340

Type: Neutral
Formula: C₁₂H₁₂OS

SMILES:

s1cccc1C(O)(C)c1ccccc1

InChI:

InChI=1/C12H12OS/c1-12(13,11-8-5-9-14-11)10-6-3-2-4-7-10/h2-9,13H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7067 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -3.05768	SlogP: 3.3154	Reactive groups: 0

Topological Properties
Globularity: 0.289511	Sterimol/B1: 1.969	Sterimol/B2: 2.94132	Sterimol/B3: 5.04369
Sterimol/B4: 5.45655	Sterimol/L: 11.376

Surface and Volume Properties
Accessible surface: 397.349	Positive charged surface: 200.124	Negative charged surface: 197.224	Volume: 202.375
Hydrophobic surface: 355.85	Hydrophilic surface: 41.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.