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MMsINC code: MMs01555413

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(N2CCOCC2)cc1)C)C1CCCC1

InChI:

InChI=1/C18H26N2O2S/c1-14(23-17-4-2-3-5-17)18(21)19-15-6-8-16(9-7-15)20-10-12-22-13-11-20/h6-9,14,17H,2-5,10-13H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.233 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.08087	SlogP: 3.526	Reactive groups: 0

Topological Properties
Globularity: 0.029597	Sterimol/B1: 2.25635	Sterimol/B2: 2.66979	Sterimol/B3: 4.38582
Sterimol/B4: 6.03735	Sterimol/L: 19.5805

Surface and Volume Properties
Accessible surface: 617.323	Positive charged surface: 449.402	Negative charged surface: 167.921	Volume: 331.375
Hydrophobic surface: 511.015	Hydrophilic surface: 106.308

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