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MMsINC code: MMs01432547

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

s1cccc1CN(CC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C16H20N2OS/c1-13(14-7-4-3-5-8-14)17-16(19)12-18(2)11-15-9-6-10-20-15/h3-10,13H,11-12H2,1-2H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2726 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -3.33068	SlogP: 3.4192	Reactive groups: 0

Topological Properties
Globularity: 0.0707368	Sterimol/B1: 2.18443	Sterimol/B2: 2.72605	Sterimol/B3: 4.6144
Sterimol/B4: 5.66737	Sterimol/L: 17.744

Surface and Volume Properties
Accessible surface: 557.027	Positive charged surface: 333.91	Negative charged surface: 223.117	Volume: 291.5
Hydrophobic surface: 499.154	Hydrophilic surface: 57.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01432548
ENAMINE-ZINC03422209