MMsINC Database Search


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MMsINC code: MMs02630140

Type: Neutral
Formula: C₁₅H₂₄OS

SMILES:

SCc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C15H24OS/c1-14(2,3)11-7-10(9-17)8-12(13(11)16)15(4,5)6/h7-8,16-17H,9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.622 kcal/mol

Physical Properties
Molecular Weight: 252.422 g/mol	logS: -5.39721	SlogP: 4.6834	Reactive groups: 1

Topological Properties
Globularity: 0.170831	Sterimol/B1: 3.48255	Sterimol/B2: 3.74334	Sterimol/B3: 4.18619
Sterimol/B4: 6.7163	Sterimol/L: 12.1959

Surface and Volume Properties
Accessible surface: 494.286	Positive charged surface: 320.94	Negative charged surface: 173.346	Volume: 270.5
Hydrophobic surface: 319.963	Hydrophilic surface: 174.323

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.