MMsINC Database Search


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MMsINC code: MMs00488087

Type: Neutral
Formula: C₁₄H₂₂OS

SMILES:

Sc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C14H22OS/c1-13(2,3)10-7-9(16)8-11(12(10)15)14(4,5)6/h7-8,15-16H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1408 kcal/mol

Physical Properties
Molecular Weight: 238.395 g/mol	logS: -5.45317	SlogP: 4.2759	Reactive groups: 0

Topological Properties
Globularity: 0.158568	Sterimol/B1: 3.47514	Sterimol/B2: 3.74817	Sterimol/B3: 4.18729
Sterimol/B4: 5.76196	Sterimol/L: 12.1963

Surface and Volume Properties
Accessible surface: 465.238	Positive charged surface: 287.367	Negative charged surface: 177.87	Volume: 252.875
Hydrophobic surface: 297.819	Hydrophilic surface: 167.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.