MMsINC Database Search


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MMsINC code: MMs02677510

Type: Neutral
Formula: C₁₆H₁₂N₂OS

SMILES:

s1cccc1C(C(C#N)C#N)CC(=O)c1ccccc1

InChI:

InChI=1/C16H12N2OS/c17-10-13(11-18)14(16-7-4-8-20-16)9-15(19)12-5-2-1-3-6-12/h1-8,13-14H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1341 kcal/mol

Physical Properties
Molecular Weight: 280.351 g/mol	logS: -3.59353	SlogP: 3.76807	Reactive groups: 0

Topological Properties
Globularity: 0.112082	Sterimol/B1: 3.46592	Sterimol/B2: 3.7439	Sterimol/B3: 4.8607
Sterimol/B4: 6.33104	Sterimol/L: 14.2871

Surface and Volume Properties
Accessible surface: 508.763	Positive charged surface: 232.529	Negative charged surface: 276.234	Volume: 267.5
Hydrophobic surface: 358.975	Hydrophilic surface: 149.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.