MMsINC Database Search


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MMsINC code: MMs00098498

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)=64.4396 kcal/mol

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

Topological Properties
Globularity: 0.0693731	Sterimol/B1: 2.86476	Sterimol/B2: 4.31786	Sterimol/B3: 4.43689
Sterimol/B4: 5.8884	Sterimol/L: 15.7159

Surface and Volume Properties
Accessible surface: 532.993	Positive charged surface: 284.059	Negative charged surface: 248.934	Volume: 273.375
Hydrophobic surface: 430.983	Hydrophilic surface: 102.01

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.