MMsINC Database Search


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MMsINC code: MMs00489280

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1ncccc1

InChI:

InChI=1/C15H16N2OS/c1-12(13-7-3-2-4-8-13)17-14(18)11-19-15-9-5-6-10-16-15/h2-10,12H,11H2,1H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1806 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.72708	SlogP: 3.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0435671	Sterimol/B1: 2.20135	Sterimol/B2: 2.32546	Sterimol/B3: 4.77493
Sterimol/B4: 6.30025	Sterimol/L: 16.8116

Surface and Volume Properties
Accessible surface: 539.492	Positive charged surface: 319.216	Negative charged surface: 220.276	Volume: 268.875
Hydrophobic surface: 438.457	Hydrophilic surface: 101.035

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: no related molecules available.