MMsINC Database Search


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MMsINC code: MMs00098497

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

s1ccc(C)c1\C=C(\C(=O)NCc1ccccc1)/C#N

InChI:

InChI=1/C16H14N2OS/c1-12-7-8-20-15(12)9-14(10-17)16(19)18-11-13-5-3-2-4-6-13/h2-9H,11H2,1H3,(H,18,19)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.805 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.15883	SlogP: 3.5463	Reactive groups: 0

Topological Properties
Globularity: 0.0428891	Sterimol/B1: 2.42631	Sterimol/B2: 3.61793	Sterimol/B3: 3.61828
Sterimol/B4: 6.13231	Sterimol/L: 16.7093

Surface and Volume Properties
Accessible surface: 529.596	Positive charged surface: 270.408	Negative charged surface: 259.188	Volume: 274.375
Hydrophobic surface: 429.122	Hydrophilic surface: 100.474

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.