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MMsINC code: MMs00649829

Type: Neutral
Formula: C₂₂H₂₆N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O2S/c1-2-26-21(25)19-8-10-20(11-9-19)23-22(27)24-14-12-18(13-15-24)16-17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.036 kcal/mol

Physical Properties
Molecular Weight: 382.528 g/mol	logS: -6.25625	SlogP: 4.51477	Reactive groups: 0

Topological Properties
Globularity: 0.0278981	Sterimol/B1: 2.9941	Sterimol/B2: 3.46407	Sterimol/B3: 4.01018
Sterimol/B4: 6.929	Sterimol/L: 21.936

Surface and Volume Properties
Accessible surface: 684.716	Positive charged surface: 437.793	Negative charged surface: 246.923	Volume: 380.5
Hydrophobic surface: 564.649	Hydrophilic surface: 120.067

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