MMsINC Database Search


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MMsINC code: MMs02688570

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

s1cccc1CC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C12H12N2OS/c1-9-4-5-13-11(7-9)14-12(15)8-10-3-2-6-16-10/h2-7H,8H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.041 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -2.75005	SlogP: 2.63269	Reactive groups: 0

Topological Properties
Globularity: 0.0356874	Sterimol/B1: 3.06842	Sterimol/B2: 3.35839	Sterimol/B3: 3.8544
Sterimol/B4: 4.96779	Sterimol/L: 15.0556

Surface and Volume Properties
Accessible surface: 456.932	Positive charged surface: 273.568	Negative charged surface: 183.364	Volume: 221.375
Hydrophobic surface: 401.553	Hydrophilic surface: 55.379

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.