MMsINC Database Search


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MMsINC code: MMs00601486

Type: Neutral
Formula: C₁₄H₂₂OS

SMILES:

s1c(C(C)(C)C)c(cc1C(C)(C)C)C(=O)C

InChI:

InChI=1/C14H22OS/c1-9(15)10-8-11(13(2,3)4)16-12(10)14(5,6)7/h8H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9816 kcal/mol

Physical Properties
Molecular Weight: 238.395 g/mol	logS: -3.1883	SlogP: 4.5457	Reactive groups: 0

Topological Properties
Globularity: 0.135853	Sterimol/B1: 2.19854	Sterimol/B2: 3.58297	Sterimol/B3: 3.66522
Sterimol/B4: 7.7701	Sterimol/L: 11.8613

Surface and Volume Properties
Accessible surface: 463.429	Positive charged surface: 300.9	Negative charged surface: 162.529	Volume: 254.25
Hydrophobic surface: 347.032	Hydrophilic surface: 116.397

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.