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MMsINC code: MMs01957357

Type: Neutral
Formula: C₂₂H₂₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CCN1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C22H28N4O2S/c1-17-6-9-19(10-7-17)29(27,28)24-18-8-11-21-20(16-18)23-22(25(21)2)12-15-26-13-4-3-5-14-26/h6-11,16,24H,3-5,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9087 kcal/mol

Physical Properties
Molecular Weight: 412.558 g/mol	logS: -4.35324	SlogP: 4.07009	Reactive groups: 0

Topological Properties
Globularity: 0.0849505	Sterimol/B1: 2.05672	Sterimol/B2: 3.54174	Sterimol/B3: 4.73801
Sterimol/B4: 9.5256	Sterimol/L: 18.1836

Surface and Volume Properties
Accessible surface: 708.451	Positive charged surface: 486.701	Negative charged surface: 221.75	Volume: 397.875
Hydrophobic surface: 603.597	Hydrophilic surface: 104.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01957358
IBS-ZINC06184592