MMsINC Database Search


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MMsINC code: MMs01714413

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

s1cccc1CNCC(=O)Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C20H20N2OS/c23-20(15-21-14-18-10-6-12-24-18)22-19-11-5-4-9-17(19)13-16-7-2-1-3-8-16/h1-12,21H,13-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5739 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -4.73141	SlogP: 4.33357	Reactive groups: 0

Topological Properties
Globularity: 0.0766655	Sterimol/B1: 2.3908	Sterimol/B2: 2.50516	Sterimol/B3: 4.62359
Sterimol/B4: 9.26968	Sterimol/L: 16.6878

Surface and Volume Properties
Accessible surface: 611.065	Positive charged surface: 334.309	Negative charged surface: 276.757	Volume: 335.375
Hydrophobic surface: 560.37	Hydrophilic surface: 50.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.