MMsINC Database Search


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MMsINC code: MMs00731839

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

S(CCCCCC)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C20H22N2OS/c1-2-3-4-10-15-24-20-21-18-14-9-8-13-17(18)19(23)22(20)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5389 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -7.0318	SlogP: 5.648	Reactive groups: 0

Topological Properties
Globularity: 0.0418981	Sterimol/B1: 3.62193	Sterimol/B2: 3.62336	Sterimol/B3: 6.99099
Sterimol/B4: 7.21789	Sterimol/L: 16.9996

Surface and Volume Properties
Accessible surface: 634.462	Positive charged surface: 408.492	Negative charged surface: 225.971	Volume: 340.375
Hydrophobic surface: 554.278	Hydrophilic surface: 80.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.