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MMsINC code: MMs01157119

Type: Neutral
Formula: C₂₃H₃₃N₃O₃S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(CCCOCC)C(=O)NCC

InChI:

InChI=1/C23H33N3O3S/c1-4-24-23(28)25(14-9-15-29-5-2)18-22(27)26(16-20-10-7-6-8-11-20)17-21-13-12-19(3)30-21/h6-8,10-13H,4-5,9,14-18H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5517 kcal/mol

Physical Properties
Molecular Weight: 431.601 g/mol	logS: -4.21961	SlogP: 4.57622	Reactive groups: 0

Topological Properties
Globularity: 0.161897	Sterimol/B1: 2.38691	Sterimol/B2: 2.87512	Sterimol/B3: 6.2588
Sterimol/B4: 12.9041	Sterimol/L: 17.9204

Surface and Volume Properties
Accessible surface: 750.501	Positive charged surface: 512.646	Negative charged surface: 237.855	Volume: 437
Hydrophobic surface: 646.806	Hydrophilic surface: 103.695

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: 0

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Ions/Tautomers related molecules: no related molecules available.