MMsINC Database Search


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MMsINC code: MMs03444160

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

S(CC)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C13H19NOS/c1-2-16-13(15)14-11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.97728 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.68452	SlogP: 3.47197	Reactive groups: 0

Topological Properties
Globularity: 0.0393705	Sterimol/B1: 2.93669	Sterimol/B2: 3.39286	Sterimol/B3: 3.62144
Sterimol/B4: 3.625	Sterimol/L: 18.5226

Surface and Volume Properties
Accessible surface: 517.345	Positive charged surface: 337.179	Negative charged surface: 180.166	Volume: 249.5
Hydrophobic surface: 408.414	Hydrophilic surface: 108.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.