MMsINC Database Search


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MMsINC code: MMs00998642

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S(CC(=O)N1CCCC1)c1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C22H24N2OS/c1-17-8-2-3-9-18(17)14-24-15-21(19-10-4-5-11-20(19)24)26-16-22(25)23-12-6-7-13-23/h2-5,8-11,15H,6-7,12-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6291 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -5.45097	SlogP: 4.97892	Reactive groups: 0

Topological Properties
Globularity: 0.0530478	Sterimol/B1: 3.0191	Sterimol/B2: 3.28186	Sterimol/B3: 4.03755
Sterimol/B4: 9.11837	Sterimol/L: 16.6272

Surface and Volume Properties
Accessible surface: 632.613	Positive charged surface: 387.86	Negative charged surface: 239.138	Volume: 365.75
Hydrophobic surface: 550.907	Hydrophilic surface: 81.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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.