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MMsINC code: MMs01769998

Type: Neutral
Formula: C₂₁H₂₅NOS

SMILES:

S(C(C(=O)N1CCCCC1CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NOS/c1-2-18-13-9-10-16-22(18)21(23)20(17-11-5-3-6-12-17)24-19-14-7-4-8-15-19/h3-8,11-12,14-15,18,20H,2,9-10,13,16H2,1H3/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.37 kcal/mol

Physical Properties
Molecular Weight: 339.503 g/mol	logS: -5.52389	SlogP: 5.4066	Reactive groups: 0

Topological Properties
Globularity: 0.257282	Sterimol/B1: 2.09908	Sterimol/B2: 2.54055	Sterimol/B3: 5.78706
Sterimol/B4: 9.80552	Sterimol/L: 13.5012

Surface and Volume Properties
Accessible surface: 585.951	Positive charged surface: 364.662	Negative charged surface: 221.289	Volume: 347
Hydrophobic surface: 530.723	Hydrophilic surface: 55.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.