MMsINC Database Search


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MMsINC code: MMs00752344

Type: Neutral
Formula: C₁₈H₂₄OS

SMILES:

S(C(C)C)CCCCCOc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.937 kcal/mol

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

Topological Properties
Globularity: 0.015364	Sterimol/B1: 2.37188	Sterimol/B2: 3.71859	Sterimol/B3: 4.15307
Sterimol/B4: 5.73897	Sterimol/L: 19.9777

Surface and Volume Properties
Accessible surface: 595.89	Positive charged surface: 390.386	Negative charged surface: 196.406	Volume: 311
Hydrophobic surface: 522.674	Hydrophilic surface: 73.216

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.