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MMsINC code: MMs01543756

Type: Neutral
Formula: C₂₂H₂₆N₄OS

SMILES:

S(CC(=O)N(CC)CC)c1nnc(n1-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H26N4OS/c1-5-25(6-2)20(27)15-28-22-24-23-21(18-11-7-16(3)8-12-18)26(22)19-13-9-17(4)10-14-19/h7-14H,5-6,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.157 kcal/mol

Physical Properties
Molecular Weight: 394.543 g/mol	logS: -7.67889	SlogP: 4.51164	Reactive groups: 0

Topological Properties
Globularity: 0.0386336	Sterimol/B1: 2.38844	Sterimol/B2: 3.43255	Sterimol/B3: 4.62569
Sterimol/B4: 9.36014	Sterimol/L: 18.8582

Surface and Volume Properties
Accessible surface: 692.034	Positive charged surface: 425.793	Negative charged surface: 266.242	Volume: 394.625
Hydrophobic surface: 560.546	Hydrophilic surface: 131.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.