MMsINC Database Search


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MMsINC code: MMs02949360

Type: Neutral
Formula: C₁₆H₁₉NOS

SMILES:

s1cccc1CC(=O)NCCCCc1ccccc1

InChI:

InChI=1/C16H19NOS/c18-16(13-15-10-6-12-19-15)17-11-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10,12H,4-5,9,11,13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3131 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.94551	SlogP: 3.42964	Reactive groups: 0

Topological Properties
Globularity: 0.0489335	Sterimol/B1: 2.32946	Sterimol/B2: 3.49263	Sterimol/B3: 3.95115
Sterimol/B4: 4.61735	Sterimol/L: 18.7934

Surface and Volume Properties
Accessible surface: 561.757	Positive charged surface: 336.696	Negative charged surface: 225.061	Volume: 279
Hydrophobic surface: 517.433	Hydrophilic surface: 44.324

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.