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MMsINC code: MMs01362078

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S(C(C(=O)NC1CCCC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H22N2O2S/c1-11(16(20)18-13-5-3-4-6-13)21-15-9-7-14(8-10-15)17-12(2)19/h7-11,13H,3-6H2,1-2H3,(H,17,19)(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.259 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.07143	SlogP: 3.1844	Reactive groups: 0

Topological Properties
Globularity: 0.0529654	Sterimol/B1: 2.33229	Sterimol/B2: 2.34618	Sterimol/B3: 3.91602
Sterimol/B4: 8.85475	Sterimol/L: 15.4165

Surface and Volume Properties
Accessible surface: 562.933	Positive charged surface: 357.789	Negative charged surface: 205.144	Volume: 299.75
Hydrophobic surface: 430.185	Hydrophilic surface: 132.748

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.