MMsINC Database Search


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MMsINC code: MMs01023839

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

s1cccc1CN(CCC)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H20N2OS/c1-2-10-18(13-15-9-6-11-20-15)16(19)17-12-14-7-4-3-5-8-14/h3-9,11H,2,10,12-13H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.65717 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -3.36979	SlogP: 4.4027	Reactive groups: 0

Topological Properties
Globularity: 0.124303	Sterimol/B1: 2.37987	Sterimol/B2: 3.04768	Sterimol/B3: 4.39481
Sterimol/B4: 8.66508	Sterimol/L: 15.1721

Surface and Volume Properties
Accessible surface: 558.121	Positive charged surface: 328.373	Negative charged surface: 229.748	Volume: 294.5
Hydrophobic surface: 497.564	Hydrophilic surface: 60.557

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.