MMsINC Database Search


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MMsINC code: MMs01272991

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C#N)c1ccccc1C

InChI:

InChI=1/C16H14N2OS/c1-12-5-2-3-8-15(12)20-11-16(19)18-14-7-4-6-13(9-14)10-17/h2-9H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6774 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.91411	SlogP: 3.5975	Reactive groups: 0

Topological Properties
Globularity: 0.019016	Sterimol/B1: 2.5703	Sterimol/B2: 3.04233	Sterimol/B3: 3.72413
Sterimol/B4: 6.6536	Sterimol/L: 16.6062

Surface and Volume Properties
Accessible surface: 534.499	Positive charged surface: 290.982	Negative charged surface: 243.516	Volume: 274.125
Hydrophobic surface: 387.053	Hydrophilic surface: 147.446

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.