MMsINC Database Search


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MMsINC code: MMs03226058

Type: Neutral
Formula: C₁₂H₁₆OS

SMILES:

S(=O)(C=C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C12H16OS/c1-5-14(13)11-8-6-10(7-9-11)12(2,3)4/h5-9H,1H2,2-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2054 kcal/mol

Physical Properties
Molecular Weight: 208.325 g/mol	logS: -3.95761	SlogP: 3.2352	Reactive groups: 0

Topological Properties
Globularity: 0.106721	Sterimol/B1: 2.49286	Sterimol/B2: 2.74181	Sterimol/B3: 4.47165
Sterimol/B4: 4.62759	Sterimol/L: 13.3436

Surface and Volume Properties
Accessible surface: 434.592	Positive charged surface: 257.492	Negative charged surface: 177.1	Volume: 218.375
Hydrophobic surface: 295.726	Hydrophilic surface: 138.866

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.