MMsINC Database Search


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MMsINC code: MMs00069533

Type: Neutral
Formula: C₁₆H₁₉NOS

SMILES:

s1cccc1CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C16H19NOS/c1-13(9-10-14-6-3-2-4-7-14)17-16(18)12-15-8-5-11-19-15/h2-8,11,13H,9-10,12H2,1H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9575 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.7575	SlogP: 3.42804	Reactive groups: 0

Topological Properties
Globularity: 0.071961	Sterimol/B1: 2.15726	Sterimol/B2: 3.31514	Sterimol/B3: 3.93131
Sterimol/B4: 6.76487	Sterimol/L: 17.6317

Surface and Volume Properties
Accessible surface: 544.897	Positive charged surface: 312.516	Negative charged surface: 232.381	Volume: 280.75
Hydrophobic surface: 494.389	Hydrophilic surface: 50.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.