MMsINC Database Search


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MMsINC code: MMs02655503

Type: Neutral
Formula: C₂₀H₂₂N₂OS

SMILES:

s1cc(cc1)C(CC(=O)N1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2OS/c23-20(22-9-4-1-5-10-22)12-17(15-8-11-24-14-15)18-13-21-19-7-3-2-6-16(18)19/h2-3,6-8,11,13-14,17,21H,1,4-5,9-10,12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9498 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -3.70867	SlogP: 4.7639	Reactive groups: 0

Topological Properties
Globularity: 0.152645	Sterimol/B1: 2.51953	Sterimol/B2: 2.63336	Sterimol/B3: 6.03869
Sterimol/B4: 8.36197	Sterimol/L: 15.1009

Surface and Volume Properties
Accessible surface: 593.709	Positive charged surface: 356.442	Negative charged surface: 232.551	Volume: 333.875
Hydrophobic surface: 535.76	Hydrophilic surface: 57.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.