MMsINC Database Search


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MMsINC code: MMs01230918

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S(Cc1ccccc1)CC(=O)Nc1ccc(cc1)CC#N

InChI:

InChI=1/C17H16N2OS/c18-11-10-14-6-8-16(9-7-14)19-17(20)13-21-12-15-4-2-1-3-5-15/h1-9H,10,12-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8544 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.75915	SlogP: 3.89095	Reactive groups: 0

Topological Properties
Globularity: 0.0398646	Sterimol/B1: 2.52732	Sterimol/B2: 3.48632	Sterimol/B3: 4.00769
Sterimol/B4: 5.28755	Sterimol/L: 19.5603

Surface and Volume Properties
Accessible surface: 579.585	Positive charged surface: 335.739	Negative charged surface: 243.846	Volume: 295.125
Hydrophobic surface: 425.558	Hydrophilic surface: 154.027

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.