MMsINC Database Search


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MMsINC code: MMs00733511

Type: Neutral
Formula: C₁₈H₂₄OS

SMILES:

S(C(C)C)CCCCCOc1cc2c(cc1)cccc2

InChI:

InChI=1/C18H24OS/c1-15(2)20-13-7-3-6-12-19-18-11-10-16-8-4-5-9-17(16)14-18/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8451 kcal/mol

Physical Properties
Molecular Weight: 288.455 g/mol	logS: -5.56475	SlogP: 5.5305	Reactive groups: 0

Topological Properties
Globularity: 0.0134657	Sterimol/B1: 2.40183	Sterimol/B2: 2.96195	Sterimol/B3: 3.60457
Sterimol/B4: 5.06311	Sterimol/L: 21.1322

Surface and Volume Properties
Accessible surface: 601.386	Positive charged surface: 390.452	Negative charged surface: 199.546	Volume: 308.25
Hydrophobic surface: 527.502	Hydrophilic surface: 73.884

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.