MMsINC Database Search


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MMsINC code: MMs00732182

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(CCC(=O)Nc1ccccc1C#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.444 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.63556	SlogP: 3.67918	Reactive groups: 0

Topological Properties
Globularity: 0.0123403	Sterimol/B1: 2.5232	Sterimol/B2: 3.08654	Sterimol/B3: 3.41042
Sterimol/B4: 6.22968	Sterimol/L: 17.2846

Surface and Volume Properties
Accessible surface: 536.513	Positive charged surface: 282.357	Negative charged surface: 254.156	Volume: 273.875
Hydrophobic surface: 397.912	Hydrophilic surface: 138.601

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.