MMsINC Database Search


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MMsINC code: MMs00987659

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

s1cc(c2CCCCCc12)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2OS/c23-20(17-13-24-19-9-3-1-2-7-16(17)19)21-11-10-14-12-22-18-8-5-4-6-15(14)18/h4-6,8,12-13,22H,1-3,7,9-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6631 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -4.90806	SlogP: 4.47071	Reactive groups: 0

Topological Properties
Globularity: 0.06036	Sterimol/B1: 2.55512	Sterimol/B2: 2.55751	Sterimol/B3: 5.22757
Sterimol/B4: 6.14388	Sterimol/L: 18.12

Surface and Volume Properties
Accessible surface: 600.936	Positive charged surface: 369.305	Negative charged surface: 226.911	Volume: 333.125
Hydrophobic surface: 519.529	Hydrophilic surface: 81.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.