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MMsINC code: MMs01356765

Type: Neutral
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CN2CCCc3c2cccc3)cc1

InChI:

InChI=1/C22H27N3O3S/c26-22(17-24-14-6-8-18-7-2-3-9-21(18)24)23-19-10-12-20(13-11-19)29(27,28)25-15-4-1-5-16-25/h2-3,7,9-13H,1,4-6,8,14-17H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.757 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -4.36207	SlogP: 3.25247	Reactive groups: 0

Topological Properties
Globularity: 0.0474558	Sterimol/B1: 3.21273	Sterimol/B2: 3.83136	Sterimol/B3: 4.87536
Sterimol/B4: 6.78773	Sterimol/L: 20.7654

Surface and Volume Properties
Accessible surface: 673.646	Positive charged surface: 450.623	Negative charged surface: 223.023	Volume: 386.875
Hydrophobic surface: 573.437	Hydrophilic surface: 100.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.