MMsINC Database Search


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MMsINC code: MMs01521426

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(Cc1ccccc1)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C16H14N2OS/c17-10-14-8-4-5-9-15(14)18-16(19)12-20-11-13-6-2-1-3-7-13/h1-9H,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2709 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.69768	SlogP: 3.69658	Reactive groups: 0

Topological Properties
Globularity: 0.0393181	Sterimol/B1: 3.35931	Sterimol/B2: 3.72635	Sterimol/B3: 3.98418
Sterimol/B4: 6.12108	Sterimol/L: 17.3493

Surface and Volume Properties
Accessible surface: 544.648	Positive charged surface: 296.233	Negative charged surface: 248.415	Volume: 276.5
Hydrophobic surface: 402.039	Hydrophilic surface: 142.609

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.