MMsINC Database Search


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MMsINC code: MMs00064925

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1ncccc1

InChI:

InChI=1/C15H16N2OS/c1-2-12-6-8-13(9-7-12)17-14(18)11-19-15-5-3-4-10-16-15/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0249 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -4.44497	SlogP: 3.37477	Reactive groups: 0

Topological Properties
Globularity: 0.0183447	Sterimol/B1: 2.28592	Sterimol/B2: 3.66307	Sterimol/B3: 3.67122
Sterimol/B4: 4.17492	Sterimol/L: 18.7655

Surface and Volume Properties
Accessible surface: 539.266	Positive charged surface: 339.563	Negative charged surface: 199.703	Volume: 268.625
Hydrophobic surface: 428.119	Hydrophilic surface: 111.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.