MMsINC Database Search


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MMsINC code: MMs00735639

Type: Neutral
Formula: C₁₇H₂₂OS

SMILES:

S(C(C)C)CCCCOc1cc2c(cc1)cccc2

InChI:

InChI=1/C17H22OS/c1-14(2)19-12-6-5-11-18-17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.638 kcal/mol

Physical Properties
Molecular Weight: 274.428 g/mol	logS: -5.36298	SlogP: 5.1404	Reactive groups: 0

Topological Properties
Globularity: 0.0149414	Sterimol/B1: 2.34546	Sterimol/B2: 3.27789	Sterimol/B3: 3.65879
Sterimol/B4: 4.93273	Sterimol/L: 20.0341

Surface and Volume Properties
Accessible surface: 570.902	Positive charged surface: 363.098	Negative charged surface: 197.794	Volume: 292.5
Hydrophobic surface: 496.69	Hydrophilic surface: 74.212

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.