MMsINC Database Search


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MMsINC code: MMs02010168

Type: Neutral
Formula: C₂₂H₂₄N₂OS

SMILES:

S(CC(=O)N1CCCCC1)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C22H24N2OS/c25-22(23-13-7-2-8-14-23)17-26-21-16-24(15-18-9-3-1-4-10-18)20-12-6-5-11-19(20)21/h1,3-6,9-12,16H,2,7-8,13-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6586 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -5.17882	SlogP: 5.0606	Reactive groups: 0

Topological Properties
Globularity: 0.0554282	Sterimol/B1: 2.23024	Sterimol/B2: 2.45911	Sterimol/B3: 5.11601
Sterimol/B4: 9.81342	Sterimol/L: 17.0827

Surface and Volume Properties
Accessible surface: 645.884	Positive charged surface: 399.252	Negative charged surface: 241.344	Volume: 367
Hydrophobic surface: 566.616	Hydrophilic surface: 79.268

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.