MMsINC Database Search


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MMsINC code: MMs00755345

Type: Neutral
Formula: C₁₁H₁₆OS

SMILES:

SCCCCOc1ccccc1C

InChI:

InChI=1/C11H16OS/c1-10-6-2-3-7-11(10)12-8-4-5-9-13/h2-3,6-7,13H,4-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3513 kcal/mol

Physical Properties
Molecular Weight: 196.314 g/mol	logS: -2.98773	SlogP: 3.08382	Reactive groups: 1

Topological Properties
Globularity: 0.0235971	Sterimol/B1: 1.969	Sterimol/B2: 2.37875	Sterimol/B3: 2.51215
Sterimol/B4: 6.81675	Sterimol/L: 14.9085

Surface and Volume Properties
Accessible surface: 447.993	Positive charged surface: 288.028	Negative charged surface: 159.965	Volume: 206.75
Hydrophobic surface: 391.175	Hydrophilic surface: 56.818

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.